Structure of PDB 7x1x Chain B Binding Site BS01

Receptor Information
>7x1x Chain B (length=338) 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
LNYTDFLYRPGGGVVFSQAAHQVDIVRLLVGTRVRRVRAITGDWDPMRPT
QGAYSALLWFEGGAFASISYNGYGHFDSDEWCDWIGEMGGDKSPQPIWHQ
HFGPIVVSCERGDIRPLPDSVCVYADLAKERRSLQRPVVPRFEVIDELYH
AVVNEIKPLHDGVWARATLEVCLALLDSAGSGKDVELP
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 chain7x1x Chain B Residue 502 [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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PDB7x1x Conformational flexibility enables catalysis of phthalate cis-4,5-dihydrodiol dehydrogenase.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		G13 G15 R16 A17 D38 P39 R40 A74 S75 P76 H77 F79 Q83 E97 K98 R344
Binding residue
(residue number reindexed from 1)		G10 G12 R13 A14 D35 P36 R37 A71 S72 P73 H74 F76 Q80 E94 K95 R291
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:7x1x, PDBe:7x1x, PDBj:7x1x
PDBsum7x1x
PubMed35667443
UniProtA0A076PYH9

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