Structure of PDB 3wye Chain A Binding Site BS01

Receptor Information
>3wye Chain A (length=255) Species: 573,1718 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVALVTGAGQGIGKAIALRLVKDGFAVAIADYNDATAKAVASEINQAGG
HAVAVKVDVSDRDQVFAAVEQARKTLGGFDVIVNNAGIAQIKPLLEVTEE
DLKQIYSVNVFSVFFGIQAAVEAFKKEGHGGKIINAASIAAIQGFPILSA
YSTTKFAVRGLTQTAARDLAPLGITVNGYCPGIVGTGMWEQIDAELSKIN
GKPIGENFKEYSSSIALGRPSVPEDVAGLVSFLASPDSDYMTGQSLLIDG
GMVFN
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3wye Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3wye Crystal Structure of chimeric engineered (2S,3S)-butanediol dehydrogenase complexed with NAD+
Resolution1.58 Å
Binding residue
(original residue number in PDB)		G9 Q12 G13 I14 D33 Y34 V58 D59 V60 N86 A87 S139 Y152 K156 P182 G183 V185 T187 M189 W190
Binding residue
(residue number reindexed from 1)		G8 Q11 G12 I13 D32 Y33 V57 D58 V59 N85 A86 S138 Y151 K155 P181 G182 V184 T186 M188 W189
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S139 Y152 K156 L197
Catalytic site (residue number reindexed from 1) G12 S138 Y151 K155 L196
Enzyme Commision number 1.1.1.304: diacetyl reductase [(S)-acetoin forming].
1.1.1.76: (S,S)-butanediol dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0019152 acetoin dehydrogenase (NAD+) activity
Biological Process
GO:0045150 acetoin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wye, PDBe:3wye, PDBj:3wye
PDBsum3wye
PubMed
UniProtQ48436|BUDC_KLEPN Diacetyl reductase [(S)-acetoin forming] (Gene Name=budC);
Q9ZNN8|BUDC_CORGT L-2,3-butanediol dehydrogenase (Gene Name=budC)

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