Structure of PDB 2j8z Chain A Binding Site BS01

Receptor Information
>2j8z Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQ
GQYDPPPGASNILGLEASGHVAELGPGCQHWKIGDTAMALLPGGGQAQYV
TVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAG
LSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSE
ATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGP
LFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTQRLLPVLD
RIYPVTEIQEAHKYMEANKNIGKIVLELPQ
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2j8z Chain A Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j8z Three-Dimensional Structure and Enzymatic Function of Proapoptotic Human P53-Inducible Quinone Oxidoreductase Pig3.
Resolution2.5 Å
Binding residue
(original residue number in PDB)
N41 R42 E124 T128 A149 S152 G153 V154 A173 G174 K178 Y193 C217 I218 Y239 M242 L266 L267 M318 N321
Binding residue
(residue number reindexed from 1)
N42 R43 E124 T128 A149 S152 G153 V154 A173 G174 K178 Y193 C217 I218 Y239 M242 L266 L267 M315 N318
Annotation score4
Enzymatic activity
Enzyme Commision number 1.6.5.5: NADPH:quinone reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003960 NADPH:quinone reductase activity
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0048038 quinone binding
GO:0070402 NADPH binding
Biological Process
GO:0006739 NADP metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:2j8z, PDBe:2j8z, PDBj:2j8z
PDBsum2j8z
PubMed19349281
UniProtQ53FA7|QORX_HUMAN Quinone oxidoreductase PIG3 (Gene Name=TP53I3)

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