Structure of PDB 7x2y Chain B Binding Site BS02

Receptor Information
>7x2y Chain B (length=342) Species: 399795 (Comamonas testosteroni KF-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHQLRLGVAGLGRAFTLMLPTLQQDPRIKLVAACDPRGSARAQFASDFRA
PVYPDIEGLASNPDVEAIYIASPHQFHAQQARIAARHGKHVLVEKPMALS
LGDCDEMIQHCRDAGVHLIVGHCHSFDTPYLSAREIVQSGELGPVRMVHA
LNYTDFLYRPRRPEEEGGGVVFSQAAHQVDIVRLLVGTRVRRVRAITGDW
DPMRPTQGAYSALLWFEGGAFASISYNGYGHFDSDEWCDWIGEMGGDKSP
IWHQHFGPIVVSCERGDIRPLPDSVCVYADLAKERRSLQRPVVPRFEVID
ELYHAVVNEIKPLHDGVWARATLEVCLALLDSAGSGKDVELP
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 chain7x2y Chain B Residue 609 [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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PDB7x2y Conformational flexibility enables catalysis of phthalate cis-4,5-dihydrodiol dehydrogenase.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		G13 G15 R16 A17 D38 P39 R40 A74 S75 P76 F79 Q83 E97 K98 P99 R164 R165 P166 E167
Binding residue
(residue number reindexed from 1)		G10 G12 R13 A14 D35 P36 R37 A71 S72 P73 F76 Q80 E94 K95 P96 R161 R162 P163 E164
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:7x2y, PDBe:7x2y, PDBj:7x2y
PDBsum7x2y
PubMed35667443
UniProtA0A076PYH9

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