Structure of PDB 1geg Chain H Binding Site BS01

Receptor Information
>1geg Chain H (length=255) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVALVTGAGQGIGKAIALRLVKDGFAVAIADYNDATAKAVASEINQAGG
HAVAVKVDVSDRDQVFAAVEQARKTLGGFDVIVNNAGVAPSTPIESITPE
IVDKVYNINVKGVIWGIQAAVEAFKKEGHGGKIINACSQAGHVGNPELAV
YSSSKFAVRGLTQTAARDLAPLGITVNGYCPGIVKTPMWAEIDRQVSEAA
GKPLGYGTAEFAKRITLGRLSEPEDVAACVSYLASPDSDYMTGQSLLIDG
GMVFN
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain1geg Chain H Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1geg Crystal structure of meso-2,3-butanediol dehydrogenase in a complex with NAD+ and inhibitor mercaptoethanol at 1.7 A resolution for understanding of chiral substrate recognition mechanisms.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R63 D64 F67
Binding residue
(residue number reindexed from 1)		R62 D63 F66
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S139 Y152 K156 V197
Catalytic site (residue number reindexed from 1) G12 S138 Y151 K155 V196
Enzyme Commision number 1.1.1.304: diacetyl reductase [(S)-acetoin forming].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0019152 acetoin dehydrogenase (NAD+) activity
GO:0052588 diacetyl reductase ((S)-acetoin forming) (NAD+) activity
Biological Process
GO:0045150 acetoin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1geg, PDBe:1geg, PDBj:1geg
PDBsum1geg
PubMed11173520
UniProtQ48436|BUDC_KLEPN Diacetyl reductase [(S)-acetoin forming] (Gene Name=budC)

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