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Tiêu đề The Crystal Structure Of Coenzyme B12-Dependent Glycerol Dehydratase In Complex With Cobalamin And Propane-1,2-Diol
Tác giả Mamoru Yamanishi, Michio Yunoki, Takamasa Tobimatsu, Hideaki Sato, Junko Matsui, Ayako Dokiya, Yasuhiro Iuchi, Kazunori Oe, Kyoko Suto, Naoki Shibata, Yukio Morimoto, Noritake Yasuoka, Tetsuo Toraya
Trường học Okayama University
Chuyên ngành Bioscience and Biotechnology
Thể loại Scientific Report
Năm xuất bản 2002
Thành phố Okayama
Định dạng
Số trang 11
Dung lượng 525,38 KB

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The crystal structure of coenzyme B12-dependent glycerol dehydratasein complex with cobalamin and propane-1,2-diol Mamoru Yamanishi1, Michio Yunoki1, Takamasa Tobimatsu1, Hideaki Sato1,

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The crystal structure of coenzyme B12-dependent glycerol dehydratase

in complex with cobalamin and propane-1,2-diol

Mamoru Yamanishi1, Michio Yunoki1, Takamasa Tobimatsu1, Hideaki Sato1, Junko Matsui1, Ayako Dokiya1, Yasuhiro Iuchi1, Kazunori Oe1, Kyoko Suto2, Naoki Shibata2, Yukio Morimoto2, Noritake Yasuoka2 and Tetsuo Toraya1

1

Department of Bioscience and Biotechnology, Faculty of Engineering, Okayama University, Okayama;2Department of Life Science, Himeji Institute of Technology, Hyogo, Japan

Recombinant glycerol dehydratase of Klebsiella pneumoniae

was purified to homogeneity The subunit composition of

the enzyme was most probably a2b2c2 When (R)- and

(S)-propane-1,2-diols were used independently as substrates, the

rate with the (R)-enantiomer was 2.5 times faster than that

with the (S)-isomer In contrast to diol dehydratase,an

iso-functional enzyme,the affinity of the enzyme for the

(S)-isomer was essentially the same or only slightly higher than

that for the (R)-isomer (Km(R)/Km(S)¼ 1.5) The crystal

structure of glycerol dehydratase in complex with

cyanoco-balamin and propane-1,2-diol was determined at 2.1 A˚

resolution The enzyme exists as a dimer of the abc

hetero-trimer Cobalamin is bound at the interface between the a

and b subunits in the so-called base-on mode with

5,6-dimethylbenzimidazole of the nucleotide moiety

coordina-ting to the cobalt atom The electron density of the cyano

group was almost unobservable,suggesting that the

cyano-cobalamin was reduced to cob(II)alamin by X-ray

irradi-ation The active site is in a (b/a)8barrel that was formed by a

central region of the a subunit The substrate propane-1,2-diol and essential cofactor K+are bound inside the (b/a)8

barrel above the corrin ring of cobalamin K+ is hepta-coordinated by the two hydroxyls of the substrate and five oxygen atoms from the active-site residues These structural features are quite similar to those of diol dehydratase A closer contact between the a and b subunits in glycerol dehydratase may be reminiscent of the higher affinity of the enzyme for adenosylcobalamin than that of diol dehydra-tase Although racemic propane-1,2-diol was used for cry-stallization,the substrate bound to glycerol dehydratase was assigned to the (R)-isomer This is in clear contrast to diol dehydratase and accounts for the difference between the two enzymes in the susceptibility of suicide inactivation by gly-cerol

Keywords: coenzyme B12; adenosylcobalamin; glycerol dehydratase; crystal structure; radical enzyme catalysis

Adenosylcobalamin is one of the most unique compounds

in nature It is a water-soluble organometallic compound

possessing a Co–C r bond and serves as a cofactor for

enzymatic radical reactions including carbon skeleton

rearrangements,heteroatom eliminations and

intramolecu-lar amino group migrations [1] Diol dehydratase (EC

4.2.1.28) of Klebsiella oxytoca is an adenosylcobalamin

(AdoCbl1) dependent enzyme that catalyzes the conversions

of 1,2-diols,such as propane-1,2-diol,glycerol,and 1,

2-ethanediol,to the corresponding aldehydes [2,3] (Fig 1)

This enzyme has been studied intensively to establish the

mechanism of action of AdoCbl [4–7] The structure–

function relationship of the coenzyme has also been

investigated extensively with this enzyme [5–8] Recently,

we have reported the three-dimensional structures of its

complexes with cyanocobalamin [9] and adeninylpentylco-balamin [10] and theoretical calculations of the entire energy profile along the reaction pathway with a simplified model [11–13] In this sense,together with methylmalonyl-CoA mutase [14],glutamate mutase [15],and class II ribonucleo-tide reductase [16],diol dehydratase,is one of the most suitable systems with which to study the structure-based mechanisms of the AdoCbl-dependent enzymes [17,18] Glycerol dehydratase (EC 4.2.1.30) catalyzes the same reaction (Fig 1) as diol dehydratase [19–21] Although this enzyme is isofunctional with diol dehydratase,these two enzymes bear different physiological roles in the bacterial metabolisms [6,7] Selected genera of Enterobacteriaceae, such as Klebsiella and Citrobacter,produce both glycerol and diol dehydratases,but the genes for them are inde-pendently regulated [22–25]: glycerol dehydratase is induced when Klebsiella pneumoniae grows in the glycerol medium, whereas diol dehydratase is fully induced when it grows in the propane-1,2-diol-containing medium, but only slightly

in the glycerol medium Glycerol dehydratase is a key enzyme for the dihydroxyacetone (DHA) pathway [23,26,27], and its genes are located in the DHA regulon [28,29] On the other hand, diol dehydratase is a key enzyme for the anaerobic degradation of 1,2-diols [30,31], and its genes are located in the pdu operon [32–34] Furthermore, although glycerol and diol enzymes are similar in their

Correspondence to T Toraya,Department of Bioscience and

Biotechnology,Faculty of Engineering,Okayama University,

Tsushima-naka,Okayama 700–8530,Japan.

Fax: + 81 86 2518264,E-mail: toraya@biotech.okayama-u.ac.jp

Abbreviations: AdoCbl,adenosylcobalamin; a D , b D ,and c D , a, b,and

c subunits of diol dehydratase; a G , b G ,and c G , a, b,and c subunits of

glycerol dehydratase; buffer A,0.05 M potassium phosphate buffer

(pH 8); IPTG,isopropyl thio-b- D -galactoside.

(Received 11 June 2002,revised 23 July 2002,accepted 25 July 2002)

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subunit structures,there are several distinct differences

between them in the following properties: the rate of suicide

inactivation by glycerol,substrate spectrum,monovalent

cation requirement,affinity for cobalamins,and

immuno-chemical cross-reactivity [6,7]

In this paper,we report the method of purifying

recombinant apoglycerol dehydratase from overexpressing

Escherichia colicells and the crystal structure of glycerol

dehydratase in complex with cyanocobalamin and

propane-1,2-diol We intended to explain the above-mentioned

differences between two dehydratases by comparing the

three-dimensional structure of this enzyme with that of diol

dehydratase [9,10]

E X P E R I M E N T A L P R O C E D U R E S

Materials

Crystalline AdoCbl was a gift from Eizai,Tokyo,Japan

DEAE-cellulose was purchased from Wako,Osaka,Japan

The other chemicals were analytical grade reagents

Preparation of expression plasmids for His6-tagged

glycerol dehydratase and its His6-tagged b subunit

DNA segments encoding carboxyl terminal region of the

glycerol dehydratase a subunit was amplified by PCR using

pUSI2E(GD) [28], pfu DNA polymerase (Stratagene) and

pairs of primers 5¢-TCTGAGTGCGGTGGAAGAGATG

ATGAAGCG-3¢ and 5¢-AGATCTTATTCAATGGTGT

CGGGCTGAACC-3¢ and digested with EcoRV and BglII

Resulting 210-bp fragment was ligated with the 1.5-kb

HindIII-EcoRV fragment from pUSI2E(GD) and pUSI2E

digested with HindIII and BglII to yield pUSI2E(aG) DNA

segments encoding the b and c subunits of glycerol

dehydratase were amplified by PCR using pairs of primers

5¢-CATATGCAACAGACAACCCAAATTCAGCCC-3¢

and 5¢-AGATCTTATCACTCCCTTACTAAGTCGATG-3¢

for the b subunit and 5¢-CATATGAGCGAGAAAACCA

TGCGCGTGCAG-3¢ and 5¢-AGATCTTAGCTTCCTTT

ACGCAGCTTATGC-3¢ for the c subunit The segments

were digested with NdeI and BglII and ligated with 3.5-kb

ApaI-BglII fragment and 1.5-kb ApaI-NdeI fragment from

pUSI2E(bD) [35] to yield pUSI2E(bG) and pUSI2E(cG),

respectively Plasmid pUSI2E(bG) was digested with NdeI

and BglII Resulting 600-bp NdeI-BglII fragment was

inserted into the NdeI-BglII region of pET19b to produce

pET19b(H6bG) A pair of synthetic oligonucleotides,

5¢-TATGGGCAGCAGCCATCATCATCATCATCACA

GCAGCGGCCTGGTGCCGCGCGGCAGCAC-3¢ and

5¢-TAGTGCTGCCGCGCGGCACCAGGCCGCTGCT

GTGATGATGATGATGATGGCTGCTGCCCA-3¢

were hybridized and inserted to the NdeI site of pUSI2E(cG)

to produce pUSI2E(H6Gc) pUSI2E(bG) was digested with

BamHI and BglII The resulting 0.7-kb DNA fragment was

ligated with BglII-digested pUSI2E(aG) to produce pUSI2E(aGbG) The 0.5-kb BamHI–BglII fragment from pUSI2E(H6cG) was ligated with BglII-digested pUSI2E(H6cG) to produce plasmid pUSI2E(aGbGH6cG) Purification of recombinant glycerol dehydratase Glycerol dehydratase was purified from recombinant Escherichia coli by a conventional procedure (method 1)

or Ni-nitrilotriacetate affinity chromatography (method 2) Substrate propane-1,2-diol was added to all the buffers used throughout the purification steps to minimize dissociation

of the enzyme into components A and B [36] All operations were carried out at 0–4C

Method 1 Recombinant E coli JM109 harboring expres-sion plasmid pUSI2E(GD) [28] was aerobically grown at

37C in Luria–Burtani (LB) medium containing propane-1,2-diol (0.1%) and ampicillin (50 lgÆmL)1) to D600 0.9, induced with 1 mMisopropyl thio-b-D-galactoside (IPTG) for 5 h,and harvested by centrifugation Harvested cells were resuspended in buffer A (0.05Mpotassium phosphate buffer; pH 8) containing 2 mM phenylmethanesulfonyl fluoride and disrupted by sonication for 10 min,followed

by centrifugation Ammonium sulfate was added to the supernatant to a final concentration of 50% saturation After 60 min at 4C,the suspension was centrifuged,and the precipitate was re-dissolved in buffer A The solution was subjected to gel filtration on Sepharose 6B,and peak fractions containing the enzyme were pooled,dialyzed for

12 h against 40 volumes of 1.5 mM potassium phosphate buffer (pH 8) containing 0.2% propane-1,2-diol with a buffer exchange,and loaded on to a hydroxyapatite column which had previously been equilibrated with 2 mM potas-sium phosphate buffer (pH 8) containing 0.2% propane-1,2-diol After washing the column with 5 mM potassium phosphate buffer (pH 8) containing 0.2% propane-1,2-diol, the enzyme was eluted with 13 mM potassium phosphate buffer (pH 8) containing 2% propane-1,2-diol The eluate was concentrated and loaded on to a Sephadex G-200 column which had previously been equilibrated with 20 mM

potassium phosphate buffer (pH 8) containing 2% pro-pane-1,2-diol The enzyme was eluted with the same buffer, and peak fractions containing the enzyme were pooled Method 2 Recombinant E coli JM109 harboring pUSI2E(aGbGH6cG) was aerobically grown at 30C in terrific broth containing propane-1,2-diol (0.1%) and ampi-cillin (50 mg mL)1) to D600 0.9,induced with 1 mM

IPTG for 7 h,and harvested by centrifugation Harvested cells were resuspended in buffer A containing 2 mM

phenylmethanesulfonyl fluoride and sonicated as described above The extract containing His6-tagged enzyme was mixed with an equal volume of buffer A containing 20 mM

imidazole and 600 m KCl and loaded on to an

Fig 1 Conversion of 1,2-diols to the corresponding aldehydes by diol dehydratase.

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Ni-nitrilotriacetate agarose gel (Qiagen GmbH,Germany)

column which had previously been equilibrated with buffer

A containing 10 mM imidazole and 300 mM KCl After

washing the column with buffer A containing 10 mM

imidazole and 300 mM KCl, the enzyme was eluted with

buffer A containing 50–100 mM imidazole and 300 mM

KCl After dialysis against 40 volumes of 50 mMTrisHCl

buffer (pH 8) containing 2% propane-1,2-diol,150 mM

KCl and 2.5 mMCaCl2,His6-tagged enzyme was digested

with thrombin at 25C for 120 min and run through the

Ni-nitrilotriacetate agarose column to remove the His6-tag

peptide Because a part of the enzyme had lost the b subunit,

the enzyme solution was concentrated and supplied with

purified b subunit by incubation at 30C for 30 min,

followed by Sepharose 6B gel filtration to remove

unbound,excess b subunit The b subunit was purified from

E coliBL21 (DE3) carrying pET19b(H6bG),as described

above for glycerol dehydratase

Enzyme and protein assays

Glycerol dehydratase activity was determined by a

3-methyl-2-benzothiazolinone hydrazone method [37] or

an NADH–alcohol dehydrogenase coupled method [38] at

37C Propane-1,2-diol was used as a substrate for routine

assays because glycerol acts as both a good substrate and a

potent suicide inactivator [39] One unit of glycerol

dehy-dratase is defined as the amount of enzyme activity that

catalyzes the formation of 1 lmol of propionaldehyde per

minute under the assay conditions Protein concentration of

crude enzyme was determined by the method of Lowry et al

[40] with crystalline bovine serum albumin as a standard

The concentration of purified enzyme was determined by

measuring the absorbance at 280 nm The molar absorption

coefficient at 280 nm calculated by the method of Gill and

von Hippel [41] for this enzyme is 112 100M )1cm)1

Separation of the enzyme into components A and B

A purified preparation of the enzyme (80 units) was applied

to a column (bed volume,2.0 mL) of DEAE cellulose that

had been equilibrated with 10 mM potassium phosphate

buffer (pH 8) containing 10 mM propane-1,2-diol After

washing the column with 50 mL of 10 mM potassium

phosphate buffer (pH 8),components A and B were eluted

successively with 5 mL of 10 mM potassium phosphate

buffer (pH 8) containing 40 mMKCl and then with 50 mL

of 10 mM potassium phosphate buffer (pH 8) containing

300 mM KCl,respectively Five-milliliter fractions were

collected Neither component alone was active,while the

enzyme activity was restored upon addition of the other

component Therefore,components A and B were assayed

by adding an excessive amount of one component and

making the other rate-limiting

PAGE and activity staining of glycerol dehydratase

PAGE was performed under nondenaturing conditions as

described by Davis [42] in the presence of 0.1M

propane-1,2-diol [32],or under denaturing conditions as described by

Laemmli [43] Protein was stained with Coomassie brilliant

blue G-250 Densitometry was carried out by Personal

Scanning Imager PD110 (Molecular Dynamics) Activity

staining for glycerol dehydratase was performed as des-cribed previously for diol dehydratase [32] The apparent molecular weight of the enzyme was estimated by the nondenaturing PAGE on a Multigel 2–15% gradient gel (Daiichi Pure Chemicals,Tokyo,Japan) [44]

Kinetic analysis of the enzyme Substrate-free enzyme used for measuring Km values for substrates was obtained by gel filtration on Sephadex G-25 or dialysis for 3 days against 500 volumes of buffer

A with several changes One-minute assay was employed for measurement of Kmfor glycerol,as glycerol induces suicide inactivation of the enzyme [39] Apparent Kmvalues for substrates and AdoCbl were determined at an AdoCbl concentration of 15 lM and at a fixed propane-1,2-diol concentration of 100 mM,respectively

EPR measurements The complex of glycerol dehydratase with adenosylcobin-amide 3-imidazolylpropyl phosphate [45] was formed by incubating apoenzyme (100 units,4.55 nmol) at 25 C for

5 min with 50 nmol of the coenzyme analog in 0.65 mL of buffer A (pH 8) under a nitrogen atmosphere Propane-1,2-diol (50 lmol) was then added After the mixture had been incubated at 25C for an additional 30 min,the mixture was quickly frozen in an isopentane bath (cooled to

)160 C) and then in a liquid nitrogen bath The sample was transferred to an EPR cavity and kept at)130 C with

a cold nitrogen gas flow controlled by a JEOL JES-VT3A temperature controller EPR spectra were taken at)130 C

on JEOL JES-RE3X spectrometer modified with a Gunn diode X-band microwave unit under the same conditions as those described for diol dehydratase [46]

Crystallization and data collection Purified glycerol dehydratase (64 mgÆmL)1) in 20 mM

potassium phosphate buffer (pH 8) containing 2% pro-pane-1,2-diol was converted to the enzymeÆcyanocobal-aminÆpropane-1,2-diol complex by the same method as that for diol dehydratase [9] except that lauryldimethylamine oxide was not included The complex was crystallized by the sandwich-drop vapor diffusion method at 4C X-ray diffraction data were collected at 100 K using the Quantum-4R CCD detector (ADSC) on the BL40B2 beam line at SPring-8,Japan (Table 1) Reflection data were indexed, integrated and scaled using the programs Mosflm and SCALA in the CCP4 suite [47] with DPS [48]

Structure determination and refinement The structure of the enzyme was determined and refined using the programCNS[49] The models were built using Xfit of XTALVIEW [50] and checked by PROCHECK No noncrystallographic symmetry (NCS) restraints were enforced during whole refinements For adjusting the positions of atoms,a composite-omit map (2Fo) Fc) and

an Fo) Fcmap were used

A data set obtained was up to 2.0 A˚ resolution Crystallographic data are listed in Table 1 The a, b and c subunits of glycerol dehydratase show substantially high

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homology to the corresponding subunits of diol

dehydra-tase: their identities are 71,58 and 54%,respectively,and

their similarities 87,78 and 73%,respectively [28] We

started the structure determination by the molecular

replacement method with the abc heterotrimer unit of diol

dehydratase from Protein Data Bank (PDB) entry 1DIO [9]

as a reference structure After a cross-rotation search,

multiple translation searches were performed,and the

monitor and the packing values were checked to determine

the result from the candidates We concluded that there

is an (abc)2dimer in an asymmetric unit of the cell The

calculated VMvalue was 3.03 A˚3ÆDa)1 (VM¼ Vcell/ZÆMr,

where Vcelland Z are the unit cell volume and the number of

protein molecules per unit cell,respectively)

At this stage,the residues of diol dehydratase were

replaced with the corresponding residues of glycerol

dehydratase After one set of rigid-body refinement and

simulated annealing were applied,a composite-omit map (2Fo) Fc) was calculated On this map,distinct electron densities were observed in the positions next to N- and C-ends of each chain They could be assigned to certain amino-acid residues,because the C-terminal three residues

of aD,the N-terminal 45 residues of bD,and the N-terminal

36 residues and the C-terminal three residues of cDwere missing in the reported structure of diol dehydratase [9] In addition, aGand bGare longer by one amino acid than aD

in the N-terminal and by three than bDin the C-terminal, respectively In the final structure,all residues of the a chain (Met1–Glu555),all but N-terminal 10 residues of the b chain (Phe11–Glu194),and all but N-terminal 3 residues of the c chain (Lys4–Ser141) could be assigned to the electron density map In glycerol dehydratase,the numbers of missing residues were smaller than those of diol dehydra-tase We have not determined yet whether these missing residues are actually truncated by hydrolysis or not visible because of their high mobility

After the successive repeats of modeling,energy-minimi-zation and simulated annealing,about 900 water molecules were picked up,and B-factors for all the atoms were refined The structure showed good stereochemistry with root-mean-square (rms) deviations of 0.006 A˚ from the ideal bond length and 1.30 from ideal bond angles The resulting

Rwork and Rfreewere 0.208 and 0.248,respectively,in the resolution range of 45.0–2.1 A˚

Unless otherwise stated,structural figures were created withMOLSCRIPT[51] andRASTER3D[52]

Accession number The atomic coordinates have been deposited in the Protein Data Bank with an accession code of 1IWP

R E S U L T S A N D D I S C U S S I O N Purification and characterization of recombinant glycerol dehydratase

Recombinant nontagged glycerol dehydratase was purified

by a conventional method As shown in Table 2,glycerol dehydratase overexpressed in E coli was purified by ammonium sulfate fractionation and chromatography on Sepharose 6B,hydroxyapatite,and Sephadex G-200

Table 2 Purification of recombinant glycerol dehydratase.

Purification step

Total activity (units)

Total protein (mg)

Specific activity (UÆmg)1)

Yield (%)

Purification (fold) Method 1a

Method 2 b

a Purification from 4.7 g of wet cells b Purification from 13 g of wet cells.

Table 1 Statistics of data collection and structure determination The

values in parentheses are for the highest resolution shell.

Unit cell (A˚)

Measured reflections 958 394 Unique reflections 130 635 Completeness (%) 99.6 (97.6)

R merge 0.097 (0.38) Refinement Resolution range (A˚) 45.0–2.1

Completeness (%) 99.9

R work a

0.208

a

R-factor=S||F o | ) |F c ||/S|F o | R work or the working R-factor is

calculated on the 90% of the observed reflections used for the

refinement b R free or the free R-factor is calculated on the 10% of

reflections excluded from the refinement.

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(method 1) The enzyme was purified 4.3-fold in a yield of

63% Specific activity was about 65 units/mg SDS/PAGE

analysis showed that three bands with an Mrof 61 000 (a),

22 000 (b) and 16 000 (c) (marked with an arrowhead) were

overexpressed in E coli carrying pUSI2E(GD) (Fig 2A)

and progressively enriched upon purification,and that only

these subunits were found in the purified preparation of the

enzyme When the enzyme was electrophoresed under

nondenaturing conditions in the presence of substrate (Fig 2B),however,two bands were seen upon protein stain-ing The ratio of the upper protein band to the lower one was estimated to be approximately 2 by densitometric scanning Activity staining of the enzyme indicated that the upper band reconstituted catalytically active holoenzyme with added AdoCbl,but the lower one did not (data not shown) The mobility of the upper band was identical with that of active glycerol dehydratase in the extract of K pneumoniae ATCC

25955 (data not shown) Two-dimensional PAGE showed that the upper band consisted of the a, b and c subunits in a molar ratio of 1.0 : 1.0 : 1.2 The lower band was composed

of the a and c subunits in a molar ratio of 1.0 : 0.9 When the purified enzyme was subjected to nondenaturing PAGE on a Multigel 2/15 gradient gel [44],two bands appeared upon protein staining,and only the upper one stained upon activity staining (data not shown) The Mrvalues for the upper and lower bands were 220 000 and 200 000,respectively These data suggest that the subunit compositions of the proteins in the upper and lower bands are most likely a2b2c2 (active apoenzyme,predicted molecular mass of 196 236 Da) and

a2c2(component B,predicted molecular mass of 153 526 Da),respectively

In order to confirm this assignment for the lower band,

we attempted to see what happens if component A is added

to the purified preparation of the enzyme We prepared components A and B by separation of purified enzyme upon DEAE–cellulose chromatography in the absence of substrate Recoveries of activity of components A and B were 24% and 10%,respectively,although weak glycerol dehydratase activity was observed in the component B fraction alone SDS/PAGE analysis showed that compo-nents A and B contain the b subunit alone and a 1 : 1 mixture of the a and c subunits,respectively (Fig 2C) Thus,it was concluded that the inactive protein contam-inated in the purified enzyme (lower band in Fig 2B) is component B When an excessive amount of component A was added to the purified enzyme,propane-1,2-diol-dehy-drating activity increased by 59% PAGE analysis under nondenaturing conditions showed that the catalytically inactive lower band seen in the purified enzyme was converted to the active upper band upon the addition of component A (Fig 2D) Three bands were observed in the

component B fraction upon nondenaturing PAGE Posi-tions of the top and middle bands coincided well with the two bands observed with the purified enzyme Thus,it was suggested that the middle and top minor bands of the

component B fraction correspond to component B (a2c2) and a trace of contaminating active apoenzyme, a2b2c2 The bottom major band that had newly appeared has not been identified yet

For brevity,we developed a quick purification method (method 2) for His6-tagged component A and glycerol dehydratase His6-tagged enzyme was overexpressed in

E coli and purified with an Ni-affinity column After removal of His6 tag by digestion with thrombin,followed

by passage through the Ni-nitrilotriacetate column,the enzyme obtained was incubated with excess component A and run through a Sepharose 6B column Highest specific activity of the enzyme (120 UÆmg)1) was obtained by this simple procedure (Table 2) PAGE analysis under denatur-ing (Fig 2E) and nondenaturdenatur-ing conditions (Fig 2F) indicated that the purified enzyme was contaminated with

Fig 2 Characterization of purified glycerol dehydratase by PAGE.

SDS/PAGE (A,E) and nondenaturing PAGE (B,F) analyses of the

enzyme at each purification step of method 1 (A,13.5% gel; B,7.5%

gel) and method 2 (E,12% gel; F,7.5% gel) Resolved components A

and B were also subjected to SDS/PAGE (C) and nondenaturing

PAGE (D) Proteins were stained by Coomassie brilliant blue G.

Molecular mass markers,Sigma SDS-7 L Positions of the a, b and c

subunits and their complexes are indicated with arrowheads in the

right H 6 -a 2 b 2 c 2 and H 6 -c represent the His6-tagged a 2 b 2 c 2 complex

and His6-tagged c subunit,respectively.

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component B,and that the contaminating component B

recombined with the b subunit (component A) to form

a2b2c2 that resisted dissociation upon Sepharose 6B

column chromatography As a result,the enzyme was

purified 5.0-fold in a yield of 18% This method was

employed for crystallization of glycerol dehydratase

Kinetic parameters and stereospecificity

of recombinant glycerol dehydratase

Kinetic constants of the purified recombinant glycerol

dehydratase for AdoCbl,propane-1,2-diol,and glycerol

were in reasonable agreement with those reported previously

for the enzyme from K pneumoniae (Table 3),suggesting

that the recombinant enzyme and the enzyme from

K pneumoniaeare not distinguishable When (R)- and

(S)-propane-1,2-diols were used independently as substrates, the

rate with the (R)-enantiomer was 2.5 times faster than that

with the (S)-isomer (Table 3) The affinity of the enzyme for

the (S)-isomer was essentially the same or only slightly

higher than that for the (R)-isomer [Km(R)/Km(S)¼ 1.5] This

preference to the (S)-isomer is significantly less marked than

that reported with diol dehydratase [53,54]

EPR spectroscopic evidence for the ‘base-on’ mode

of cobalamin binding

To identify the Co-coordinating base,EPR spectra of the

suicidally inactivated complexes of the enzyme with

unla-beled and [imidazole-15N2]-labeled adenosylcobinamide

3-imidazolylpropyl phosphate were compared The EPR

spectra obtained with these analogs were exactly the same as

those reported for diol dehydratase [46,55] (data not

shown) With the unlabeled imidazolyl analog,each line

of the hyperfine octet (coupling constant,10.6 mT) showed

superfine splitting into triplets (coupling constant,1.9 mT)

With the [imidazole-15N2]-labeled analog,on the other

hand,the hyperfine lines (coupling constant,10.7 mT)

showed superhyperfine splitting into doublets (coupling

constant,2.7 mT) The ratio of the coupling constant with

14N (A14N) to that with15N (A15N) was 0.704,which is in

good agreement with the theoretical one that can be

calculated as follows:

A14N=A15N ¼ c14N= 15N ¼ 0:713 ðtheoreticalÞ

where c is a gyromagnetic ratio These lines of evidence

indicated that the axial ligand to Co(II) is the imidazole of

the coenzyme analog Therefore,it is evident that,like diol

dehydratase [46,56], glycerol dehydratase binds AdoCbl in

the so-called base-on mode This conclusion is consistent

with the finding of Poppe et al that p-cresolylcobamide coenzyme is inactive and serves as an inhibitor for diol and glycerol dehydratases [57]

Overall structure of glycerol dehydratase in complex with cobalamin and propane-1,2-diol

The crystal structure of glycerol dehydratase in complex with cobalamin and propane-1,2-diol was determined at 2.1 A˚ resolution by the molecular replacement method The schematic view of the overall structure is shown in Fig 3A The enzyme exists as a dimer of the abc heterotrimer There

is a noncrystallographic twofold axis around the center of Fig 3A The structure of an abc heterotrimer unit is shown

in Fig 3B The central region of the a subunit constitutes the (b/a)8 barrel,the so-called TIM (triosephosphate isomerase) barrel Propane-1,2-diol, a substrate, and K+,

an essential cofactor,are bound inside the barrel The active site-cavity is covered by the corrin ring of cobalamin that is bound on the interface of the a and b subunits Two a subunits form dimer a2to which two b and two c subunits are bound separately This structure is quite similar to that

of diol dehydratase [9] To compare the Catrace between glycerol and diol dehydratases,the abc structure of glycerol dehydratase superimposed on the structure of diol dehy-dratase is shown in Fig 3C with the rms deviation ranges differently colored It is clear that deviations of atoms in the

b and c subunits are relatively large,although the rms deviation of Ca atoms in the a subunit was less than 1.0 A˚ The Kmvalues of glycerol dehydratase for AdoCbl is 40–100 times lower than that of diol dehydratase (Table 3) Such higher affinity of glycerol dehydratase for AdoCbl may be explained by the closer contact between the a and b subunits

in which cobalamin sits

Glycerol dehydratase is isofunctional with diol dehydra-tase,and its amino acid sequences of the a, b and c subunits are 71,58 and 54% identical with those of diol dehydratase [28] They are immunologically different or only slightly cross-reactive under nondenaturing conditions [22],but anti-(K oxytoca diol dehydratase) antiserum cross-reacted with K pneumoniae glycerol dehydratase to some extent under denaturing conditions (data not shown) As shown in Fig 3D,most of the amino acid residues that are not conserved between these enzymes are located on the surface

of the glycerol dehydratase molecule,whereas the conserved residues constitute the core part of the enzyme This fact explains the above-mentioned very low cross-reactivity of glycerol dehydratase with anti-(diol dehydratase) antiserum under nondenaturing conditions and its low but distinct cross-reactivity under denaturing conditions

Table 3 Kinetic constants for the coenzyme and substrates.

Glycerol dehydratase

K m for AdoCbl (n M )

K m (k cat ) [m M (s)1)]

Glycerol Propane-1,2-diol (R)-Propane-1,2-diol (S)-Propane-1,2-diol

(604 ± 32) d

0.27 ± 0.10 (244 ± 23) d

a

From [39].bFrom [61].cFrom [62].dMean ± SD, n ¼ 11–14.

Trang 7

Cobalamin-binding site and the conformation

of bound cobalamin

Figure 4A depicts the structure of the active site in the (b/a)8

barrel Substrate propane-1,2-diol and K+are locked in the

active-site cavity that is isolated from a bulk of water by the

corrin ring of cobalamin Figure 4B shows the structure

around the enzyme-bound cobalamin The cobalamin

molecule is bound between the a and b subunits in the

so-called base-on mode) that is,with the

5,6-dimethyl-benzimidazole moiety coordinating to the cobalt atom

Again,this binding mode is quite similar to that of diol

dehydratase [9] Crystallographic indication of the base-on

mode of cobalamin binding in class II ribonucleotide

reductase of Lactobacillus leichmannii has also been

repor-ted very recently by Drennan and coworkers [16] The

amino acid residues of diol dehydratase that are

hydrogen-bonded to the peripheral amide side chains of the corrin ring

[9] are all conserved in glycerol dehydratase as well In addition to these conserved residues,the hydroxyl group of Serb122 is hydrogen-bonded to the amide oxygen of the g-acetamide side chain of the corrin ring in glycerol dehydratase (red dotted line in Fig 4B) In diol dehydra-tase,the corresponding residue is Prob155 that cannot form the hydrogen bond Furthermore,the lengths of the hydrogen bonds are shorter with five amino acid residues and longer with four residues in glycerol dehydratase than those in the diol enzyme These may be reminiscent of the fact that the former enzyme binds AdoCbl much more tightly than the latter enzyme (Table 3)

In the case of glycerol dehydratase,no electron density

of the cyanide ligand was seen even though diffraction data were collected at 100 K The Co–N bond distance between the cobalt atom and N(3) of 5,6-dimethylbenzimidazole in the glycerol dehydratase-bound cobalamin is 2.48 A˚ This value is close to that in the diol dehydrataseÆcobalamin

Fig 3 Structure of glycerol dehydratase in complex with cobalamin and propane-1,2-diol (A) Overall structure One abc heterotrimer unit of the two was drawn in a schematic model,and the other in a tube model a, b and c chains are colored in blue,yellow and orange,respectively,darkening continuously from the N- to C-terminal sides Eight b strands constituting the (b/a) 8 barrel are drawn in cartoon Cobalamin,propane-1,2-diol and

K + are shown as CPK models colored in pink,green,and cyan,respectively (B) Structure of the abc heterotrimer unit (C) Stereoview of the C a

traces of the abc heterotrimer unit The corresponding traces of diol dehydratase are drawn in gray Root mean square deviation (A˚) from the diol dehydratase structure: dark blue,< 0.5; light blue,0.5–1.0; yellow,1.0–1.5; orange,1.5–2.0; red,2.0–5; pink,> 5 Cobalamin,propane-1,2-diol and K + are shown as ball-and-stick models (D) Stereo drawing of the distribution of the conserved and different residues Identical and different residues are shown in a blue ball-and-stick model and colored CPK models,respectively Red,different; orange,weakly conserved; yellow,strongly conserved [63].

Trang 8

complex (2.50 A˚) whose structure was determined at 4C

[9] and significantly longer than those in the complexes of

diol dehydratase with cyanocobalamin (2.18 A˚) and with

adeninylpentylcobalamin (2.22 A˚) [10] We assigned the

former as the diol dehydrataseÆcob(II)alamin complex,

because no electron density corresponding to the cyano

group was observed [10] It has been reported that the

Co–CN bond is cleaved by X-ray irradiation during data

collection with diol dehydratase [58] Kratky and

cowork-ers have reported that free and glutamate mutase-bound

cyanocobalamin is reduced to cob(II)alamin by X-ray

irradiation [59] Therefore,we believe that the structure

reported in this paper is also that of the glycerol

dehydrataseÆcob(II)alamin complex The dihedral angle of

the northern and southern least-squares planes is 5.5,

indicating that the corrin ring of the glycerol

dehydratase-bound cobalamin is also almost planar,as compared with

that of free cyanocobalamin (14.1) This value is close to

those in the diol dehydratase-bound cobalamins (2.9–5.1)

[9,10]

Figure 4C indicates the comparison of the position of the

a-acetamide side chain of pyrrole ring A of the corrin ring in

the glycerol dehydratase-bound cobalamin (Fig 4Ca) with

those in the diol dehydratase-bound cobalamins It is clear that the direction of the a-acetamide side chain is very close

to that in the structure of the diol dehydrataseÆcobalamin complex determined at 4C [9] (Fig 4Cb) It seems that this side chain turns to the opposite direction to the cobalt atom, depending upon the steric bulk of the upper axial ligand (CN– or adeninylpentyl group) (Fig 4Cc,d) Thus, this offers evidence that the glycerol dehydratase-bound cobal-amin exists in a five-coordinated,square-pyramidal com-plex,suggesting again that the bound cobalamin is actually cob(II)alamin

Substrate- and K+-binding sites Substrate propane-1,2-diol and the essential cofactor K+

are bound inside the TIM barrel of the a subunit (Fig 4A) This suggests that K+bound in the active site of glycerol dehydratase in the presence of substrate is also not exchangeable with NH4+in the crystallization solution,as

in diol dehydratase [9] The two hydroxyl groups of substrate directly coordinate to K+ (Fig 5A) The O(2) and O(1) atoms of the substrate are fixed in the active site by hydrogen bonding with Glua171 and Glna297 and Hisa144

Fig 4 Structures of the active site and the

cobalamin-binding site (A) Stereo drawing of

the active-site cavity viewed from the direction

parallel to the plane of the corrin ring

Active-site residues interacting with the substrate

(green) and K + (cyan) are shown in

ball-and-stick models Cobalamin,pink (B) Residues

hydrogen-bonded to cobalamin The residues

interacting with cobalamin from distances

shorter by 0.1 A˚ and longer by 0.1 A˚ than

those in diol dehydratase are colored in yellow

and green,respectively The label B after the

residue number refers to residues of the b

subunit The red hydrogen bond is present

only glycerol dehydratase (C) Orientation of

the a-acetamide side chain of pyrrole ring A of

the corrin ring A possible hydrogen bond

between the a-acetamide side chain and an

amino acid residue is also shown (a) Glycerol

dehydrataseÆcobalamin complex (b) Diol

dehydrataseÆcobalamin complex whose

struc-ture was determined at 4 C (PDB: 1DIO) [9].

(c) Diol dehydrataseÆcyanocobalamin complex

(PDB: 1EGM) [10] (d) Diol

dehydra-taseÆadeninylpentylcobalamin complex (PDB:

1EEX) [10].

Trang 9

and Aspa336,respectively (Fig 4A) K+is

hepta-coordi-nated by the two hydroxyls of the substrate and five oxygen

atoms of the active-site residues Such characteristics of the

substrate- and K+-binding sites are quite similar to those

seen in diol dehydratase [9] Although racemic

propane-1,2-diol was used for purification and crystallization,the

(R)-enantiomer is better fitted to the electron-density map

(Fig 5A) When R-values were compared with (R)- and

(S)-isomers in the active site,the (R)-isomer gave slightly

lower values Furthermore,when Fo) Fc maps were

compared,there was no significant electron density left for

the (R)-isomer,while slight electron density remained for the

(S)-isomer Thus,we assigned the (R)-isomer to the

electron-density map The kinetic results,however,indicate that

glycerol dehydratase shows almost equal affinity toward the

(S)- and (R)-isomers (Table 3) The reason for this

discrep-ancy is at present not clear In contrast,diol dehydratase

prefers the (S)-isomer (Km(R)/Km(S)¼ 3.1–3.2) [9] The

subtle differences between glycerol and diol dehydratases

in the positions of Vala301,Sera302,and Aspa336 (Fig 5B)

might explain the less marked preference of glycerol

dehydratase to the (S)-enantiomer in the substrate binding

Glycerol serves as a very good substrate as well as a potent

suicide inactivator for both glycerol dehydratase [39] and

diol dehydratase [3] It is well known that diol dehydratase

undergoes the inactivation by glycerol at a faster rate than

glycerol dehydratase [39,60] It was reported by Bachovchin

et al.that diol dehydratase distinguishes between R and S

binding conformations,the enzymeÆ(R)-glycerol complex

being predominantly responsible for the product-forming

reaction,while the enzymeÆ(S)-glycerol complex results

primarily in the inactivation reaction [60] Therefore,the

less marked preference of the glycerol dehydratase toward

the (S)-isomer explains why it is inactivated by glycerol

during catalysis at a slower rate than the diol dehydratase

A C K N O W L E D G M E N T S

We would like to thank Dr Keiko Miura for her kind help in data collection at the BL40B2 beamline,SPring-8,Japan We thank Ms Yukiko Kurimoto for her assistance in manuscript preparation.

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