Structure of PDB 4pzd Chain B Binding Site BS01

Receptor Information
>4pzd Chain B (length=283) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRTVGIVGAGTMGNGIAQACAVVGLNVVMVDISDAAVQKGVATVASSLD
RLIKKEKLTEADKASALARIKGSTSYDDLKATDIVIEAATENYDLKVKIL
KQIDGIVGENVIIASNTSSISITKLAAVTSRADRFIGMHFFNPVPVMALV
ELIRGLQTSDTTHAAVEALSKQLGKYPITVKNSPGFVVNRILCPMINEAF
CVLGEGLASPEEIDEGMKLGCNHPIGPLALADMIGLDTMLAVMEVLYTEF
ADPKYRPAMLMREMVAAGYLGRKTGRGVYVYSK
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 chain4pzd Chain B 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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PDB4pzd Crystal structure and biochemical properties of the (S)-3-hydroxybutyryl-CoA dehydrogenase PaaH1 from Ralstonia eutropha
Resolution2.61 Å
Binding residue
(original residue number in PDB)		G12 T13 M14 D33 Y77 A89 A90 T91 E92 N117 S119 H140
Binding residue
(residue number reindexed from 1)		G11 T12 M13 D32 Y76 A88 A89 T90 E91 N116 S118 H139
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S119 H140 E152 N190
Catalytic site (residue number reindexed from 1) S118 H139 E151 N189
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003857 3-hydroxyacyl-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:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4pzd, PDBe:4pzd, PDBj:4pzd
PDBsum4pzd
PubMed24792376
UniProtQ0KEY8

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