Structure of PDB 6aa8 Chain E Binding Site BS01

Receptor Information
>6aa8 Chain E (length=281) Species: 272562 (Clostridium acetobutylicum ATCC 824) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVCVIGAGTMGSGIAQAFAAKGFEVVLRDIKDEFVDRGLDFINKNLSKL
VKKGKIEEATKVEILTRISGTVDLNMAADCDLVIEAAVERMDIKKQIFAD
LDNICKPETILASNTSSLSITEVASATKRPDKVIGMHFFNPAPVMKLVEV
IRGIATSQETFDAVKETSIAIGKDPVEVAEAPGFVVNRILIPMINEAVGI
LAEGIASVEDIDKAMKLGANHPMGPLELGDFIGLDICLAIMDVLYSETGD
SKYRPHTLLKKYVRAGWLGRKSGKGFYDYSK
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 chain6aa8 Chain E 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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PDB6aa8 Crystal structure and kinetic analyses of a hexameric form of (S)-3-hydroxybutyryl-CoA dehydrogenase from Clostridium acetobutylicum.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I7 G10 T11 M12 R30 D31 I32 A87 A88 E90 K95 N115 S117
Binding residue
(residue number reindexed from 1)		I6 G9 T10 M11 R29 D30 I31 A86 A87 E89 K94 N114 S116
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S117 H138 E150 N188
Catalytic site (residue number reindexed from 1) S116 H137 E149 N187
Enzyme Commision number 1.1.1.157: 3-hydroxybutyryl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0008691 3-hydroxybutyryl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0019605 butyrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6aa8, PDBe:6aa8, PDBj:6aa8
PDBsum6aa8
PubMed30387779
UniProtP52041|HBD_CLOAB 3-hydroxybutyryl-CoA dehydrogenase (Gene Name=hbd)

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