Structure of PDB 3a28 Chain H Binding Site BS01

Receptor Information
>3a28 Chain H (length=257) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVAMVTGGAQGIGRGISEKLAADGFDIAVADLPQQEEQAAETIKLIEAA
DQKAVFVGLDVTDKANFDSAIDEAAEKLGGFDVLVNNAGIAQIKPLLEVT
EEDLKQIYSVNVFSVFFGIQAASRKFDELGVKGKIINAASIAAIQGFPIL
SAYSTTKFAVRGLTQAAAQELAPKGHTVNAYAPGIVGTGMWEQIDAELSK
INGKPIGENFKEYSSSIALGRPSVPEDVAGLVSFLASENSNYVTGQVMLV
DGGMLYN
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 chain3a28 Chain H Residue 9300 [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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PDB3a28 Structural basis for chiral substrate recognition by two 2,3-butanediol dehydrogenases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G9 Q12 G13 I14 D33 Q37 L60 D61 V62 N88 A89 S141 Y154 K158 P184 V187 T189 M191
Binding residue
(residue number reindexed from 1)		G8 Q11 G12 I13 D32 Q36 L59 D60 V61 N87 A88 S140 Y153 K157 P183 V186 T188 M190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S141 Y154 K158 L199
Catalytic site (residue number reindexed from 1) G12 S140 Y153 K157 L198
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:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0019152 acetoin dehydrogenase (NAD+) activity
GO:0047512 (S,S)-butanediol dehydrogenase activity
GO:0052588 diacetyl reductase ((S)-acetoin forming) (NAD+) activity
GO:0070403 NAD+ binding
GO:0070404 NADH binding
Biological Process
GO:0034077 butanediol metabolic process
GO:0045149 acetoin metabolic process
GO:0045150 acetoin catabolic process
GO:0051289 protein homotetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a28, PDBe:3a28, PDBj:3a28
PDBsum3a28
PubMed19941855
UniProtQ9ZNN8|BUDC_CORGT L-2,3-butanediol dehydrogenase (Gene Name=budC)

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