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van Berkel Laboratory of Biochemistry, Wageningen University, the Netherlands Flavoproteins are ubiquitous redox proteins that are involved in many biological processes.In the majority o

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R E V I E W A R T I C L E

Deflavination and reconstitution of flavoproteins

Tackling fold and function

Marco H Hefti*, Jacques Vervoort and Willem J H van Berkel

Laboratory of Biochemistry, Wageningen University, the Netherlands

Flavoproteins are ubiquitous redox proteins that are

involved in many biological processes.In the majority of

flavoproteins, the flavin cofactor is tightly but noncovalently

bound.Reversible dissociation of flavoproteins into

apo-protein and flavin prosthetic group yields valuable insights in

flavoprotein folding, function and mechanism.Replacement

of the natural cofactor with artificial flavins has proved to be

especially useful for the determination of the solvent

acces-sibility, polarity, reaction stereochemistry and dynamic

behaviour of flavoprotein active sites.In this review we

summarize the advances made in the field of flavoprotein

deflavination and reconstitution.Several sophisticated

chromatographic procedures to either deflavinate or

reconstitute the flavoprotein on a large scale are discussed.In

a subset of flavoproteins, the flavin cofactor is covalently attached to the polypeptide chain.Studies from riboflavin-deficient expression systems and site-directed mutagenesis suggest that the flavinylation reaction is a post-translational, rather than a cotranslational, process.These genetic approaches have also provided insight into the mechanism

of covalent flavinylation and the rationale for this atypical protein modification.

Keywords: apoprotein; deflavination; FAD; flavin; flavo-enzyme; flavoprotein; FMN; (metal) affinity chromato-graphy; reconstitution.

Introduction

Flavoproteins are ubiquitous proteins that use flavins as

prosthetic groups.The common flavin cofactors are FMN

and FAD, which are synthesized in vivo from riboflavin

(vitamin B1) by the action of riboflavin kinase [1,2] and

FAD synthetase [3].The redox active isoalloxazine moiety

of the flavin cofactor may undergo one- or two-electron

transitions [4].This property and the ability to catalyse a

wide range of biochemical reactions [5,6] make flavoproteins

to be at the crossroads of cellular redoxchemistry.During

the past 60 years, an impressive amount of flavoproteins has

been characterized and many details about their

cata-lytic and structural features have been determined.In this

period, Vincent Massey was the leading character in flavin

research [7].

In most flavoproteins, the flavin is tightly but

noncova-lently bound.However, in a subset of flavoproteins, the

flavin is covalently attached to the polypeptide chain [8].

Nature facilitated the binding of flavins to proteins by the evolution of different flavin binding folds [9–12].Within these folds, specific parts of the flavin molecule are recognized by different structural motifs, like for instance the TIM barrel and the Rossmann fold.Many proteins that

do bind FMN do not interact with FAD, and vice versa, and this is reflected in their fingerprint sequences [13–20] Some flavoproteins contain both a FMN- and a FAD-binding domain.Well-studied examples of these diflavin enzymes include NADPH-cytochrome P450 reductase [21], nitric oxide synthase [22,23], flavocytochrome P450 BM3 [24], methionine synthase reductase [25,26], sulfite reductase [27–31], glutamate synthase [32,33] and dihydropyrimidine dehydrogenase [34].

In this paper, we present an overview of the field of flavoprotein deflavination and reconstitution.This topic is

of central interest to flavin enzymology as it provides valuable insights in flavoprotein folding, function and mech-anism.Earlier reviews in this field have concentrated on the methods of apoflavoprotein preparation [35–37], the use of artificial flavins [38], and the functional role and mechanism

of covalent flavinylation [8,39].Here, new methods of flavoprotein reconstitution are described and combined with insights obtained from the structural and functional analysis of mutant enzymes.In the first part of this review, the thermodynamics of flavin binding and the value of flavin analogs are briefly discussed.Then, the old vs.new approaches of reversible flavin removal are evaluated Finally, attention is given to the reconstitution of proteins containing covalently bound flavins.A comprehensive overview of the kinetics and thermodynamics of flavo-protein reconstitution is beyond the scope of this article and only selected cases are discussed.

Correspondence toW.J.H.van Berkel, Laboratory of Biochemistry,

Wageningen University, Dreijenlaan 3, 6703 HA Wageningen,

the Netherlands.Fax: + 31 317 484801,

E-mail: willem.vanberkel@wur.nl

Abbreviations: DAO,D-amino-acid oxidase; HAP, hydroxyapatite

chromatography; VAO, vanillyl-alcohol oxidase; PHBH,

p-hydroxy-benzoate hydroxylase; Nbs2, 5,5¢-dithio-bis(2-nitrop-hydroxy-benzoate);

IMAC, immobilized metal-affinity chromatography

*Present address: Key Drug Prototyping BV, Wassenaarseweg 72,

2333 AL Leiden, the Netherlands

Dedication: dedicated to Vincent Massey (1926–2002)

(Received 17 June 2003, accepted 21 August 2003)

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Thermodynamics of flavin binding

The binding interaction between apoproteins and flavin

prosthetic groups has been studied extensively.The strong

and specific binding of FMN or FAD to apoflavoproteins is

driven by the enthalpic contribution to the free energy

change of binding [40–42].The thermodynamics of flavin

binding to flavodoxin have been studied in detail [42–46].

Carlson and Langerman [44] showed that the enthalpy,

entropy and free energy associated with the binding of

FAD, 8-carboxyriboflavin, or the natural cofactor FMN to

Azotobacter vinelandii apoflavodoxin were all negative.

However, striking differences in the enthalpy for binding

FMN, FAD and 8-carboxyriboflavin ( )28.3, )16.6, and

)14.0 kcalÆmol)1, respectively) were observed.It was

concluded that the difference in binding enthalpy between

FMN and 8-carboxyriboflavin results from the phosphate

group in FMN, which binds in a predefined binding pocket

in the apoflavodoxin at the N-terminus of an a-helix.The

unique hydrogen bonding network surrounding the

FMN-phosphate group stabilizes the FMN-apoprotein complex

[47].This observation was recently corroborated by Lostao

et al.[42], who dissected the binding energies of the

Anabaena apoflavodoxin-FMN complex.It was shown that

the contribution of the phosphate to the binding energy is

the greatest (7 kcalÆmol)1), that the contribution of the

isoalloxazine is around 5–6 kcalÆmol)1, and that the ribityl

side chain contributes only 1 kcalÆmol)1.For flavodoxin

from Desulfovibrio vulgaris it was found that riboflavin only

binds to the apoprotein in the presence of inorganic

phosphate (Fig.1) Moreover, co-operative effects were

observed linked to the binding of inorganic phosphate and

the 5¢-phosphate of FMN [48].It was proposed that

phosphate binding induces a conformational switch,

creating a population of apoflavodoxin that is capable of binding the isoalloxazine ring [49].

The thermodynamics of FAD binding toD-amino-acid oxidase (DAO) has been studied by Matteo and Sturtevant [40].The free energy of binding was shown to be largely independent of temperature.However, the enthalpy and the entropy of the binding interaction were strongly tempera-ture dependent.In contrast to the binding of FMN to apoflavodoxin, where the entropy strongly opposes bind-ing, the binding of FAD to DAO is enforced by a large positive entropic contribution.It was proposed that this is due to a decrease in the exposure of nonpolar groups to the solvent and a smaller negative entropic contribution resulting from a tightening of the protein structure with losses in (vibrational) heat capacity when the coenzyme is bound.In general it is clear that (preformed) hydrogen bonding networks are important in flavin-binding, resulting

in large negative enthalpy factors and that the entropic contribution to flavin binding can be either negative in rigid apoproteins (flavodoxins) or positive in more flexible apoproteins [40].

The enthalpic and entropic contributions of flavin binding are very important, when dealing with apoflavo-protein preparation.First the enthalpic contribution should

be decreased in order to release the flavin from the holo-protein and second the entropic contribution in the prepar-ation of the apoprotein should be decreased.The enthalpic contribution in flavin binding can be decreased by the addition of solutes that interfere with the specific inter-actions between flavin cofactor and apoprotein.These solutes can be unfolding agents (urea, guanidinium hydro-chloride) which break hydrogen bonds, or monovalent anions (chloride, bromide) which influence protein hydra-tion.Phosphate and pyrophosphate can be used addition-ally [50] as these compounds can bind specificaddition-ally in the phosphate or pyrophosphate binding pocket of FMN and FAD containing flavoproteins, thereby diminishing the binding interaction of the flavin prosthetic group with the apoprotein [45,51].Often a combined effect of urea and bromide provides the best result in the preparation of apoflavoproteins.In those cases where the apoprotein is relatively unstable, it is important to reduce the entropic contribution in the preparation of apoflavoproteins.Many flavoproteins are less stable when they loose their cofactor and care should be taken when removing the flavin prosthetic group.An attractive deflavination approach is

to bind the protein to a chromatographic support.This diminishes entropic contributions by increasing the rigidity

of the apoprotein.

Flavin analogs

In order to gain insight into how the protein environment influences the reactivity of the flavin, it is desirable to remove the native prosthetic group in a, for the protein, nondestructive way.The flavin prosthetic group can be replaced with an artificial [38,52–56] or isotopically enriched analog [57–69].Replacement with a flavin analog should result in the (functionally active) reconstituted holoprotein FMN and FAD analogs can be synthesized conveniently from riboflavin, either chemically [1] or enzymatically [3], and can be isotopically enriched [70].

Fig 1 Crystal structure of Desulfovibrio vulgaris flavodoxin The

protein is depicted in green, the riboflavin moiety of FMN in yellow

and the 5¢-phosphate moiety in lime green

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Artificial flavins have proved very useful in the

determin-ation of the solvent-accessibility, polarity, reaction

stereo-chemistry, and dynamic behaviour of flavoprotein active

sites [38].Artificial flavins can be used to study the relative

distance between particular flavin atoms and the protein,

especially when using a series of flavins which are modified

at a specific position, thus varying the Vanderwaals radius

of the substituent.The solvent accessibility of the

dimethyl-benzene and pyrimidine part of the isoalloxazine ring system

can be probed by the introduction of a reactive

(photo-active) group [71–76].Artificial flavins can also be used to

covalently link the flavin to the protein [77], or to determine

the nature of amino-acid residues in the flavin binding site

[52,72,78,79].The chemical modification of the flavin

molecule can have drastic influences on its reactivity,

spectral properties or redox potentials.This provides a

powerful tool to study the enzyme reaction mechanism and/

or the flavin–apoprotein interaction [38,80–82].

Reconstitution experiments with 8-mercaptoflavins are

useful to get information about the polarity of the

flavoprotein active site.Binding of 8-mercaptoflavins to

apoflavoproteins may result in strong absorption spectral

changes, indicative for the stabilization of either the

benzoquinoid or thiolate anion form [38].Crystal structures

of several flavoprotein oxidases have confirmed the original

conclusion [38] that in these enzymes, the benzoquinoid

resonance form of the 8-mercaptoflavin is stabilized by a

positive charge, localized near the N1–C2 region of the

isoalloxazine ring.

The absolute stereochemistry of flavoproteins can be

determined by replacing the natural cofactor with

5-deaza-5-carba-8-demethyl-8-hydroxyflavin [3,83].Incorporation

of this artificial flavin allows the chemical analysis of the

stereochemistry of hydride transfer which is, for kinetic

reasons, not possible with the natural flavin.The absolute

stereochemistry has been assigned in this way for a large

number of flavoenzyme reactions, with the crystal structure

of glutathione reductase serving as the standard [3,83].

Flavin analogs modified in the ribityl side chain may also

provide insight into flavoprotein function and mechanism

[54,84–87].For medium-chain acyl-CoA dehydrogenase,

it was shown that the replacement of natural FAD by

2¢-deoxy-FAD reduces the activity of the enzyme about a

millionfold [84].This strongly supported the view that the

2¢-hydroxyl group of the flavin ribityl chain is involved in

the stabilization of the partial negative charge of the

carbonyl oxygen of the acyl-CoA substrate in the transition

state [84,88,89].

Isotopically enriched flavins are suitable to get a detailed

view into the molecular and submolecular structure of the

protein-bound flavin molecule.13C and15N NMR chemical

shifts can reveal both p electron density, conformational

changes and dynamic behaviour of the flavin moiety, as well

as the presence of specific hydrogens at the carbon and

nitrogen atoms investigated.13C and 15N have a natural

abundance of 1.1% and 0.4%, respectively Therefore, the

flavoprotein has to be reconstituted with 13C- and 15

N-enriched flavins.This approach gives a detailed electronic

view of the single atoms of the isoalloxazine ring system of

the flavin prosthetic group in the various redox states and of

reaction intermediates formed [49,60,70,90,91].In the

flavo-proteins studied by NMR, it was observed that, as a rule,

the isoalloxazine ring carries a negative charge at the N(1) atom in the hydroquinone state.Moreover, in most flavoproteins the isoalloxazine ring is observed to be nearly planar in both the oxidized and the two-electron reduced state.A beautiful example of the value of NMR spectro-scopy in flavoprotein research was the identification of Intermediate II of the bacterial luciferase reaction [90].In this study the presence of C(4a)-hydroperoxyflavin could be established unambiguously, which was a major step forward

in understanding flavoprotein function.

Preparation and reconstitution of apoflavoproteins

There are many methods for the preparation of reconsti-tutable apoflavoproteins.Some already exist for over

60 years, other are more recently developed.They are all based upon either weakening of flavin binding or stabilizing the apoprotein formed.Established strategies for protein deflavination include: lowering the pH, increasing the salt concentration, changing the solvent and increasing the temperature.As the final goal is to obtain highly reconsti-tutable apoprotein in high yield, the approach should be chosen with care.Prolonged exposure to non-native condi-tions, for instance by dialysis, can lead to irreversible denaturation of the apoprotein.Therefore, the time needed for flavin removal should be relatively short.

As each (apo)flavoprotein has its own characteristics, several strategies for the reversible removal of flavins from flavoproteins have emerged.Initial deflavination protocols were based upon precipitation, partial unfolding, or dialysis

of the protein [35].More recent techniques focus on the binding of the protein to a chromatographic support, facilitating the removal of the flavin, and reconstitution of the apoprotein [36,92].

When studying the properties of apo or reconstituted flavoprotein, one needs to consider the side-effects of residual flavin in the endproduct.If replacement with a flavin analog is desired, residual natural flavin might influence the catalytic properties of the reconstituted enzyme considerably.The presence of residual flavin can even be more problematic when investigating the physical and spectroscopic properties of the apoprotein.

Below we describe several apoflavoprotein preparation procedures, starting with conventional methods.Then we turn to the growing field of immobilization-based deflavin-ation methods in which one uses specific characteristics of the holo flavoprotein to obtain the corresponding apopro-tein.As a guide, the methods of apoflavoprotein prepar-ation are listed in Table 1.

Conventional methods

In 1935, Theorell was the first who reported that flavopro-teins could be reversibly resolved into their constituents apoprotein and prosthetic group.To weaken the binding of the flavin, Old Yellow Enzyme was dialysed at pH 2.7, thus releasing the noncovalently bound FMN [93].A few years later, it was reported thatD-amino acid oxidase (DAO) [94] and the yeast enzyme of Haas [95] could release their flavin

in the presence of high concentrations of ammonium sulfate, a kosmotropic salt.Based on these initial findings

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a more common procedure for the preparation of

apo-flavoproteins was developed by combining a low pH with

a high ammonium sulfate concentration [96].The acid

ammonium sulfate precipitation method appeared to be

especially useful for recalcitrant flavoenzymes such as

lipoamide dehydrogenase from pig heart [97] and glucose

oxidase from Aspergillus niger [96] although with both

enzymes partial irreversible denaturation occurred, and

variable amounts of reconstitutable apoprotein were

obtained.Strittmatter showed that addition of a high

concentration of potassium bromide to the acid ammonium

sulfate solution weakens the electrostatic interactions

between the flavoprotein and the flavin.This increased the

apoprotein yield of cytochrome b5 reductase [98] and

oxynitrilase [99].Further addition of charcoal, to adsorb the

free flavin, resulted in an even more efficient removal of the

prosthetic group [55,100,101].

Treatment with trichloroacetic acid is another

precipita-tion method to resolve flavoproteins into apoflavoprotein

and prosthetic group.This easy to perform method was

developed for flavodoxin [102] and works also very well for

the related FMN-binding domain of cytochrome P450 BM3

[103].The precipitated apo forms of both these proteins can

withstand the extreme acidic conditions applied and dissolve

readily at neutral pH.

Many flavoproteins irreversibly aggregate at low pH.

Therefore, a procedure of apoprotein preparation was

developed based on dialysis against halide anions at

physio-logical pH.Flavoproteins which bind the flavin prosthetic

group rather weakly can be deflavinated using a high concentration of bromide ions [104–110].Chloride is less chaotropic and therefore less effective in removal of the flavin [111].Stronger chaotropes such as cyanide, cyanate and thiocyanate have been used as well, but with these nucleo-philic agents significant conformational perturbations pre-venting holoprotein reconstitution may occur [109,112,113] Addition of a phosphodiesterase or phosphatase to dilute solutions of holoflavoprotein shifts the equilibrium to the apo form, because free FAD or FMN is hydrolysed to FMN and riboflavin, respectively.These reactions are relatively fast, but not very useful for large scale apoprotein preparation [114].Moreover, care must be taken to remove the cleavage enzyme.

Ultrafiltration [115] and gel filtration [116] are more efficient than dialysis for large scale apoflavoprotein pre-paration.This is especially important when using extreme conditions.Apoglucose oxidase, for instance, can be prepared by acidification to pH 1.4–1.8, followed by gel filtration in the presence of 30% glycerol [55,62,117].Based

on far-UV circular dichroism data it was suggested that under these conditions, the apoprotein retains a compact fold with a high degree of native-like secondary structure [118].Nevertheless, reconstitution of apoglucose oxidase with FAD is incomplete and about 50% of irreversibly aggregated apoprotein is generally obtained [62,117,119] The reconstitution of apoglucose oxidase with FAD-analogs

is of substantial importance for the construction of enzyme-electrodes which can be used as biosensor devices [120].

Table 1 Procedures of apoflavoprotein preparation

Conventional methods Chromatographic methods

Acid ammonium sulfate precipitation Ion exchange chromatography

Glucose oxidase [96] Egg white riboflavin binding protein [140,141] Lipoamide dehydrogenase [97] Egg yolk riboflavin binding protein [142] Trichloroacetic acid precipitation Hydrophobic interaction chromatography Flavodoxin [102] Lipoamide dehydrogenase [128,151,153] FMN domain cytochrome P450 BM3 [103] Glutathione reductase [150]

With phosphodiesterase Butyryl-CoA dehydrogenase [150]

p-hydroxybenzoate hydroxylase [114] DNA photolyase [152]

With guanidinium hydrochloride L-Amino-acid oxidase [160]

Lipoamide dehydrogenase [121] Flavocytochrome b2 [60]

Cytochrome P450 BM3 [122] Hydroxyapatite chromatography

With urea p-Cresol methylhydroxylase [165]

Salicylate hydroxylase [123] Vanillyl-alcohol oxidase [166,167]

Lactate oxidase [124] Dye affinity chromatography

Cytochrome P450 reductase [21] Flavocytochrome b2 [172]

With halide ions D-Amino-acid oxidase [173]

Old yellow enzyme [93] p-Hydroxybenzoate hydroxylase [174]

D-Amino-acid oxidase [104] Covalent chromatography

Cytochrome b5 reductase [98] p-Hydroxybenzoate hydroxylase [114,239] Oxynitrilase [99] Immobilized metal affinity chromatography Xanthine oxidase [130] NifL PAS domain [69]

Gel filtration

Glucose oxidase [117]

Carbon monooxide dehydrogenase [137]

Hydroquinone hydroxylase [116]

Ultrafiltration

Cytochrome P450 reductase [115]

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Another conventional procedure of apoprotein

prepar-ation is to partially unfold the holoprotein with

guani-dinium hydrochloride [121,122] or urea [21,123,124].

A disadvantage of this method is that one needs to find

conditions in which the partially unfolded apoprotein is

capable of refolding.Circular dichroism spectroscopy

[46,118,125–127] and fluorescence spectroscopy [127–129]

are useful here to probe the folding behaviour of the protein

of interest.

For many metalloflavoproteins, most of the conventional

apoflavoprotein preparation procedures cause extensive

denaturation.A likely explanation for this is that

deflavin-ation and reconstitution of flavoproteins is difficult if the

quaternary structure is more complex, i.e when the protein

contains more cofactors and/or subunits.The

molybdo-iron-sulfur flavoprotein xanthine oxidase [130,131] can be

deflavinated by dialysis at physiological pH in the presence

of 2 M calcium chloride [132].The FAD released is

hydrolysed to FMN by the high concentration of salt

present.Other methods are based upon this technique, and

include calcium dicarbonate [133] or potassium iodide [134].

Carbon monoxide dehydrogenase from Oligotropha

carb-oxidovorans [135,136] is another molybdo-iron-sulfur

flavo-protein for which a specific procedure of flavin exchange

was developed [137].The flavoprotein subunits can be

removed from this a2b2c2 enzyme by dissociation with

sodium dodecyl sulfate.The recombinant flavoprotein

component of carbon monoxide dehydrogenase produced

in Escherichia coli is a fragile monomer that does not bind

FAD.However, when the monomeric apoflavoprotein is

complexed with the metalloprotein components, the

result-ing heterohexameric form of the enzyme readily integrates

FAD [137].This shows that the reconstitution of the native

enzyme involves structural changes that translate into the

conversion of the apoflavoprotein from non-FAD binding

to FAD binding.

Chromatographic procedures

For several flavoproteins, the conventional methods of

apoprotein preparation are satisfactory (Table 1).A good

example is the trichloroacetic acid precipitation procedure

developed for flavodoxins [102].Multidimensional NMR

studies have shown that the extreme conditions for

apoflavodoxin preparation do not lead to any structural

perturbation in the reconstituted holoprotein, compared to

the native protein [138,139].With many flavoproteins, and

especially when large amounts of apoprotein are required

(affinity-based) chromatographic procedures are the

meth-ods of choice.One of the advantages of these methmeth-ods is

that on-column protein aggregation is unlikely to occur, as

each molecule is at a relatively large distance from its

neighbours.Particularly during partial unfolding, this helps

stabilizing the apoform of the protein, before flavin

reconstitution.

Ion-exchange chromatography

Many flavoproteins can be reversibly adsorbed to an

ion-exchange support.However, for successful on-column

flavin removal, conditions are needed where the protein

still interacts with the ion-exchanger (low ionic strength) but

not with the flavin (low pH).This concept was first worked out for the riboflavin-binding proteins from chicken egg white [140,141] and chicken egg yolk [142,143].The holo forms of these carrier proteins can be separated in the apo forms and free riboflavin by cation-exchange chromatogra-phy at pH 3.7 [144] At this pH, riboflavin is released from the column whereas the apoprotein remains tightly bound The apoprotein can subsequently be released from the column by raising the pH and ionic strength of the elution buffer.

Unlike most other flavoproteins, aporiboflavin-binding protein interacts strongly with a large number of flavin derivatives but not with FMN or FAD [141].The structure

of chicken egg white riboflavin-binding protein is rather unusual [145].Besides from an N-terminal ligand-binding domain that is strongly conditioned by nine disulfide cross-links, it contains a flexible phosphorylated motif with nine phosphoserines, which is essential for vitamin uptake [146] The isoalloxazine ring of the tightly bound riboflavin molecule is stacked in between two tryptophans, explaining the strong fluorescence quenching observed upon flavin binding.

The interaction between aporiboflavin-binding protein and riboflavin in the oxidized and two-electron reduced state has been addressed by reconstitution of the protein with 13C- and 15N-enriched riboflavin derivatives [147] These studies revealed that the pKaof the N1 atom of the flavin in the reduced state is unusually high (pKa¼ 7.45) The effective binding of riboflavin to the apoform of riboflavin-binding protein has also received biotechnolo-gical attention.Aporiboflavin-binding protein was shown

to scavenge riboflavin in model beer solutions, thereby inhibiting the light-induced formation of reactive oxygen species and sunstruck off-flavour [148,149].

Hydrophobic interaction chromatography

To circumvent severe protein loss using conventional techniques, a generally applicable immobilization procedure was developed for the large scale preparation of apoflavo-proteins using hydrophobic interaction chromatography (HIC) [150].This method makes use of the fact that many flavoproteins bind to phenyl agarose at neutral pH in the presence of 1Mammonium sulfate.Entropy is the driving force in this process.After immobilization, the flavin can be removed by the addition of high concentrations of potas-sium bromide and/or lowering the pH of the elution buffer The HIC method has been successfully applied for a number of flavoproteins [150,151], sometimes with slight modifications, to get optimal results [37,60,152].

The HIC method for preparing apoflavoproteins works very well for prokaryotic and eukaryotic disulfide reduc-tases, including lipoamide dehydrogenase, glutathione reductase, and mercuric reductase, and is preferred over classical methods [150].For apolipoamide dehydrogenase it was shown that the kinetics of holoenzyme reconstitution are dependent on the source of enzyme [151] and on the type

of flavin [153].Initial FAD binding to the monomeric apoprotein results in dichlorophenol-indophenol activity and quenching of tryptophan fluorescence.Then, dimeriza-tion occurs as reflected by the lipoamide activity, strongly increased FAD fluorescence and increased hyperchroism of

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the visible absorption spectrum [151].For lipoamide

dehydrogenase from A vinelandii, the conformational

sta-bility of the monomeric apoprotein was compared with that

of the dimeric holoenzyme [128].Unfolding of the

apo-enzyme in guanidinium hydrochloride follows a simple

two-state mechanism and is fully reversible.However, the

midpoint of unfolding of the monomeric apoprotein (Cm

guanidinium hydrochloride ¼ 0.75M) is much lower than

that of the dimeric holoenzyme (Cmguanidinium

hydro-chloride ¼ 2.4M).Guanidinium hydrochloride unfolding

was also used to probe the conformational stability of

A vinelandii lipoamide dehydrogenase in the different redox

states [128].From this and additional mutagenesis studies it

was inferred that overreduction by NADH promotes

subunit dissociation and that the C-terminus of the protein

plays an important role in dimer stabilization [154–156].

Sometimes the apoprotein interacts very strongly with the

HIC column material and apoprotein elution or on-column

reconstitution can be difficult.In such cases, the apoprotein

may undergo irreversible conformational damage, e.g by

local unfolding or subunit dissociation.This was observed

to some extent with the apoprotein of butyryl-CoA

dehydrogenase from Megaspheara elsdenii [150], which

can not be reconstituted when bound to the column.By

using high concentrations of ethylene glycol as eluent, stable

apoprotein showing negligible residual activity could be

isolated with 50–80% yield.Spectral analysis of the

apoprotein revealed that the coenzyme A persulfide ligand

present in the native protein [157] is removed during

apoprotein preparation.At pH 7.0 and 25 C, the

apopro-tein is a mixture of dimers and tetramers, and reassociates to

a native-like tetrameric form in the presence of FAD.The

reconstitution with FAD is relatively slow, and is stimulated

in the presence of CoA ligands.Binding of CoA ligands

stimulates tetramerization of the reconstituted holoenzyme

and improves protein stability.This is in agreement with the

crystal structure of butyryl-CoA dehydrogenase [158] which

shows that the inhibitor acetoacetyl-CoA binds in an

extended conformation near the dimer–dimer interface.

Fluorescence/polarization experiments revealed that the

reconstituted protein is somewhat less stable than the native

holoprotein, and that FAD dissociates more easily [150].

Another protein that was successfully deflavinated by the

HIC method isL-amino-acid oxidase from the venom of

Crotalus adamanteus, the eastern diamondback rattlesnake

[159]. L-amino-acid oxidase is a dimeric glycoprotein,

containing one FAD per monomer, that catalyses the

oxidative deamination ofL-amino acids.The deflavination

method for L-amino-acid oxidase [160] is similar to the

original protocol developed for lipoamide dehydrogenase.

The apo form ofL-amino-acid oxidase remains bound to

the HIC column, while the FAD cofactor is washed away in

a buffer with 1.5Mammonium sulfate.The apoprotein of

L-amino-acid oxidase can be reconstituted with FAD

on-column.However, the FAD-reconstitutedL-amino-acid

oxidase is inactive, having a perturbed conformation of the

flavin binding site.In the presence of 50% glycerol the

reconstituted L-amino-acid oxidase becomes nearly

com-pletely active.It was suggested that repulsion of glycerol

from hydrophobic surfaces of the protein and the

simulta-neous interaction with protein polar regions initiates the

restoration of the internal protein hydrophobic core.Thus,

glycerol can have a restorative effect on the proposed partially unfolded equilibrium intermediates, and acts as a molecular chaperone [160].This function of glycerol was first demonstrated for the His30Leu mutant of pig kidney DAO [161,162].The replacement of His307 with leucine perturbs the active site conformation accompanied by weakening the protein–flavin interaction and decreasing the enzymatic activity.The negative effect of this mutation can be eliminated in the presence of glycerol, resulting in up

to 50% activity recovery and more than 16-fold increase of flavin affinity.From this it was concluded that glycerol assists in the rearrangement of the protein towards the holoprotein conformation, as well as in reducing the solvent accessibility of the protein hydrophobic core [163] Hydroxyapatite chromatography

Hydroxyapatite chromatography (HAP) is often used as a final step in protein purification.For preparation and reconstitution of apoflavoproteins, HAP has the advantage that high salt concentrations, which can stimulate apo-protein formation, are not necessarily a limitation.The interaction between the protein and hydroxyapatite is primarily the result of non-specific electrostatic interactions between the positively charged protein amino groups and the negatively charged column material [164].The deflavi-nation process is influenced by the charge distribution of the protein, as well as the kind of salt that is used as eluent.The HAP method of apoflavoprotein preparation was used for a recombinant form of the flavin-binding subunit of p-cresol methylhydroxylase from Pseudomonas putida [165] and for the His61Thr variant of vanillyl-alcohol oxidase (VAO) from Penicillium simplicissimum [166,167].Binding the His61Thr variant to hydroxyapatite appeared to be a very gentle and efficient method of obtaining the VAO apopro-tein.Upon washing with 200 mM phosphate buffer, the His61Thr protein remains tightly bound to the column, whereas the FAD is easily removed.This removal of FAD is superior to other methods.For instance, when the His61Thr holoenzyme is gel filtrated in the absence or presence of high salt, almost no flavin is released.Another advantage of the HAP method is that the His61Thr VAO apoprotein can be eluted in concentrated form by washing the column with

600 mMpotassium phosphate buffer.

While native VAO forms primarily octameric assemblies

of 507 kDa, the apoHis61Thr variant exists in solution as a dimer of 126 kDa.Binding of FAD or ADP to the dimeric apoenzyme induces octamerization.In contrast, incubation with riboflavin or FMN does not stimulate octamer assembly, suggesting that upon FAD binding, small conformational changes in the ADP-binding pocket of the dimeric VAO mutant are transmitted to the protein surface, thus promoting oligomerization [167].

Dye-affinity chromatography Polyaromatic dyes can bind to proteins that use a cofactor with a nucleotide moiety [168].Cibacron Blue has a strong affinity for the Rossmann bab dinucleotide binding fold [125,169], and many flavoproteins possess such a fold, either for binding the ADP part of FAD and/or NAD(P) [170] This feature can be used to separate apo and holo

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flavoproteins [171].Such a separation was performed with

Cibacron Blue Sepharose for flavocytochrome b2 [172], and

for DAO [173].

Red-A agarose, another polyaromatic dye-containing

material, has been used for the deflavination of

p-hydroxy-benzoate hydroxylase (PHBH) from Pseudomonas

fluores-cens [174].Under low ionic strength conditions, the red dye

of the column binds to the enzyme, displacing the FAD.The

column is then eluted with high-ionic strength buffer

containing the artificial flavin 6-azido-FAD, which binds

to the protein and displaces the dye The 6-azido-FAD

cofactor can be covalently linked to the protein by

irradiation.Enzyme that has not been photolabeled is

separated from the covalently photolabeled enzyme by

applying the reaction mixture to a Red-A column again.At

low ionic strength, the nonlabeled enzyme binds to the

column material, whereas the photolabeled enzyme passes

directly through the column [77,80].

Covalent chromatography

When partial unfolding of the holoprotein is required to

weaken the protein–flavin interaction, the above mentioned

chromatographic methods for protein deflavination may

not work properly because of the presence of high

concentrations of unfolding agents.Therefore, we

intro-duced the concept of covalent enzyme immobilization for

improving the yield and quality of the apoprotein of PHBH

from P fluorescens [114].

PHBH from P fluorescens is a homodimeric

FAD-dependent monooxygenase that contains 5 sulfhydryl groups

per monomer [175].Cys116 is the only solvent exposed thiol

group, accessible to N-ethylmaleimide and

5,5¢-dithio-bis(2-nitrobenzoate) (Nbs2) [176].Using this property, it is

possible to bind the enzyme covalently to a Nbs2–agarose

column [114].Oxidation [92] or mutation [177] of Cys116

does not influence catalysis but prohibits binding of the

protein to the Nbs2 column.In Fig.2, the PHBH dimer is

shown together with the solvent accessibility of the Cys116

sulfur atom.After coupling to the column material, the FAD

can be efficiently released from the protein with urea and KBr.The resulting apoprotein is eluted from the column after reaction with dithiothreitol.On-column reconstitution

of the apoprotein with an artificial or isotopically labelled flavin analog is possible as well.The high resolution crystal structure of PHBH reconstituted with arabino-FAD [54] has clearly shown that the covalent disulfide-exchange procedure

of apoprotein preparation is very mild and does not lead to any significant structural perturbation.

The thiol affinity chromatography method requires the presence of a freely available thiol group at the protein surface, making the method not generally applicable Although the introduction by mutagenesis of a surface accessible cysteine is in principle possible with every flavoprotein, this approach might sometimes be a long shot.Furthermore, the newly introduced cysteine should not interact intra or intermolecularly with other cysteines For preparation of apoPHBH, the original Nbs2-agarose has recently been replaced by commercially available thiopropyl sepharose [81,178,179].

Immobilized metal-affinity chromatography Recombinant DNA technology has opened the possibility

to add affinity tags to proteins, facilitating protein purifi-cation.In immobilized metal-affinity chromatography (IMAC), a polyhistidine tag at either the N-terminal or C-terminal end of the protein allows the strong binding of the protein to the column bound metal ion.This interaction

is only disrupted by high concentrations of imidazole, acidic

pH or chelating agents such as EDTA.A his-tagged flavoprotein bound to an IMAC column is in principle able

to withstand rather harsh conditions that can be used to successfully remove the flavin prosthetic group.

The IMAC method of apoflavoprotein preparation was developed for the flavin-containing PAS domain of NifL, a redox-sensing protein from A vinelandii [180,181].Deflavi-nation was achieved on a nickel-nitrilotriacetic acid column

by exploiting the available N-terminal His-tag [69].Protein-bound FAD was removed efficiently by washing the column

Fig 2 3D-structure of PHBH The FAD cofactor is shown in green.In the right panel, all amino-acid residues within a distance of 10 A˚ to the Cys116 sulfur atom (yellow) are shown.The solvent accessibility of the sulfur atom is indicated with yellow dots, and Cys116 is drawn with Vanderwaals-radii

Trang 8

with KBr and urea.The apoprotein could be eluted from

the column with imidazole, but slowly precipitated after

column release.Therefore, on-column reconstitution was

performed by circulating a solution of 2,4a-13C2-FAD or

2,4a-13C2-FMN (Fig.3).

The reconstituted PAS domain containing a new flavin

cofactor was eluted from the column with imidazole.

Reconstitution of the flavoprotein is highly efficient, as

shown by NMR and UV-VIS absorption spectroscopy [69].

Due to the immobilization of the apoprotein during the

process of de- and reflavination, no severe protein loss is

observed.Although the NifL PAS domain normally binds

FAD, the His-tag reconstitution method unambiguously

showed that this protein also tightly interacts with FMN.

13C and31P NMR experiments confirmed that there is no

significant difference in the active site between the FAD- or

the FMN- reconstituted protein in either the reduced or

oxidized state [182].The use of IMAC for the preparation

and reconstitution of His-tagged apoflavoproteins might

become a general method as His-tag incorporation in

recombinant proteins is easily achieved.

Deflavination of covalent flavoproteins

Most flavoproteins bind their cofactor in a noncovalent

mode.However, in about 10% of the flavoproteins, the

isoalloxazine ring of the flavin is covalently linked to either a

histidine, tyrosine, or cysteine residue [8,39].Members of the

VAO family [18] have a remarkable tendency for covalent

anchoring of the flavin cofactor, whereas flavoproteins with

a Rossmann fold [10,183] prefer a noncovalent flavin

binding mode.Succinate dehydrogenase [184–186],

fuma-rate reductase [187,188], and monoamine oxidase [189–191]

are the classical examples of Rossmann fold enzymes that

contain a covalently bound flavin cofactor.

Several strategies have been used to get insight into the

mechanism of covalent flavinylation.One of these strategies,

developed for human monoamine oxidase, makes use of a

yeast strain auxotrophic for riboflavin and expression of the

enzyme in this strain in the presence of different riboflavin analogs [192,193].Another more generally applied strategy

is based on the replacement of crucial amino-acid residues

by site-directed mutagenesis [194–198].In short, these investigations have supported early proposals from model system studies [199,200] that covalent flavinylation involves

an autocatalytical iminoquinone-methide addition mechan-ism with flavin binding preceding covalent attachment [8,39].In line with this mechanism it was found that the apoenzyme of monoamine oxidase B, expressed in COS cells devoid of riboflavin, is correctly inserted into the outer mitochondrial membrane [201].

For succinate dehydrogenase from yeast it was esta-blished that flavinylation takes place within the mitochond-rial matrix after import of the flavoprotein subunit and the cleavage of a leader peptide [186,202,203].Moreover, flavinylation of this iron-sulfur flavoenzyme was enhanced

in the presence of the chaperone protein hsp60 [186] p-Cresol methylhydroxylase is an 8a-O-tyrosyl-FAD containing flavocytochrome involved in the anaerobic microbial degradation of alkylphenols.From individual expression of the heme- and flavin-binding subunits it was revealed that the apoflavoprotein component of p-cresol methylhydroxylase is capable of noncovalently binding FAD but that the interaction with the heme-containing subunit is required for the self-catalytic flavinylation reac-tion [204,205].

The rationale for covalent flavinylation is not always clear.It has been proposed that the covalent linkage is involved in (a) stabilization of the apoprotein structure (b) steric alignment of the cofactor in the active site to facilitate catalysis (c) modulation of the redox potential of the covalent flavin [39] and (d) suppression of unwanted side reactions [206].For fumarate reductase from E coli it was found that the replacement of His44 by either Arg, Cys, Ser

or Tyr results in correctly assembled protein variants that are fully saturated with noncovalently bound FAD [207,208].Based on the diminished activity with fumarate and the inability to oxidize succinate, it was suggested that the absence of the covalent linkage alters the redox potential

of the flavin.More recently, this proposal received experi-mental support from studies on other flavoproteins [209,210].For VAO from Penicillium simplicissimum it was shown that the covalent linkage between the C8a atom

of the isoalloxazine ring of the flavin and the N3 atom of His422 increases the redox potential of the flavin, thereby facilitating substrate oxidation [209].Furthermore, from crystallographic analysis of noncovalent VAO variants and the VAO apoprotein, it could be established that the flavin binds in this enzyme to a preorganized binding site and that His61 activates the neighbouring His422 for covalent binding of FAD [166,209] (see Fig.4).

A new type of flavin attachment was recently reported for the NqrB and NqrC subunits of the Na+-translocating NADH-quinone oxidoreductase from Vibrio alginolyticus [211,212].From MALDI-TOF MS analysis of proteolytic digests, it was concluded that in both NqrB and NqrC subunits, the FMN cofactor is attached by its 5¢-phosphate moiety to a threonine side chain.In agreement with this, no covalent flavin was detected in the Thr225Leu mutant of NqrC from Vibrio cholerae [213].From sequence compari-sons it was predicted that this novel type of phosphoester

Fig 3 Schematic representation of the preparation and reconstitution of

His-tagged apoflavoproteins by immobilization on a

nickel-nitrilotri-acetic acid column (from [69], with permission)

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binding between FMN and the apoprotein is conserved in

the NADH-quinone oxidoreductase sodium pumping

sys-tems of a number of marine and pathogenic bacteria and

that in some of these systems the target threonine is replaced

by a serine residue [214].

Conclusions and future perspectives

Since the pioneering work of Theorell [93], many methods

have been developed for the (large scale) preparation and

reconstitution of apoflavoproteins.Conventional

precipita-tion methods are rapid but the yield and reconstitutability of

apoprotein may vary dramatically.More recently developed

chromatographic procedures have the advantage that the

apoprotein is stabilized by immobilization, and that large

amounts of apo- or reconstituted flavoproteins can be

obtained.

His-tagged flavoproteins can be purified, deflavinated

and reconstituted on the same IMAC column.Therefore,

the use of IMAC for flavoprotein deflavination and

reconstitution should be further exploited.An interesting

possibility to facilitate flavin release with such a column is to

deflavinate the protein in its reduced state.In the reduced

form, flavin binding usually is less tight than in the oxidized

form [215,216].The introduction of a solvent exposed

cysteine residue is another engineering strategy that allows

the covalent binding of a flavoprotein to a solid support.

This method produces high quality apoflavoproteins

with-out affinity tags in very good yield [114].

Site-directed mutagenesis can be used to change the

strength of the flavin–apoprotein interaction.With such

approach, it is important that the amino-acid replacements

(or deletions) do not result in dramatic changes in protein

stability and/or enzyme catalysis.For instance, a surface

loop of 14 amino-acid residues was removed from

Rhodotorula gracilis DAO by rational design [217].This

shifted the protein from the dimeric to the monomeric

state.In the monomeric state, the FAD interacts more

weakly with the protein.The DAO mutant apoprotein was

then obtained by dialysis in the presence of a chaotropic agent [106].

Sometimes, site-directed mutagenesis is necessary to improve the flavin–apoprotein interaction.WithL-aspartate oxidase, a FAD-dependent enzyme involved in the micro-bial biosynthesis of NAD+, the protein could only be crystallised in the apoform [218].Attempts to crystallise the wild-type enzyme in the holo form were unsuccessful However, the Arg386Leu mutant, in which an active site arginine is replaced, turned out to be amenable to crystal-lization and structure elucidation in the active FAD-bound state [219].

Understanding the specific interaction between flavopro-teins and their cofactors is also of medical relevance.Since the earlier finding that a reduced affinity of human glutathione reductase for FAD due to a mutation can lead

to nonspherocytic haemolytic anaemia [220], several genetic defects affecting flavin binding have been described.Muta-tions causing impaired flavin binding have been reported for, e.g NADPH-oxidase [221–225], NADH:cytochrome b5 reductase [226–228], methylenetetrahydrofolate reductase [229–234], and dihydropyrimidine dehydrogenase [235] and the consequences at a molecular level are starting to emerge Apoptosis-inducing factor is a flavoprotein that can stimu-late a caspase-independent cell-death pathway required for early embryonic morphogenesis [236,237].To gain further insight into the redox properties of apoptosis-inducing factor, Lys176 and Glu313, located near the isoalloxazine ring of FAD, were individually changed into alanine by site-directed mutagenesis.Both apoptosis-inducing factor variants appeared to be highly active when assayed in the presence of excess FAD.However, during purification the Lys176Ala and Glu313Ala mutant enzymes easily lost the flavin cofactor, yielding the corresponding apoproteins [238].This again demonstrates that changing a specific amino-acid residue can considerably influence the strength

of flavin binding.

In the near future, other recombinant-based methods such as the construction of fusion proteins will undoubtedly emerge for flavoprotein deflavination and reconstitution These procedures will be also valuable for the preparation of apo forms of other cofactor-containing proteins, specially when the apoprotein is relatively unstable in solution.

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