Structure of PDB 2j8z Chain A Binding Site BS01
Receptor Information
>2j8z Chain A (length=330) Species:
9606
(Homo sapiens) [
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QSMLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQ
GQYDPPPGASNILGLEASGHVAELGPGCQHWKIGDTAMALLPGGGQAQYV
TVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAG
LSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSE
ATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGP
LFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTQRLLPVLD
RIYPVTEIQEAHKYMEANKNIGKIVLELPQ
Ligand information
Ligand ID
NAP
InChI
InChI=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
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
2j8z Chain A Residue 1334 [
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Receptor-Ligand Complex Structure
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PDB
2j8z
Three-Dimensional Structure and Enzymatic Function of Proapoptotic Human P53-Inducible Quinone Oxidoreductase Pig3.
Resolution
2.5 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 score
4
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
PDBsum
2j8z
PubMed
19349281
UniProt
Q53FA7
|QORX_HUMAN Quinone oxidoreductase PIG3 (Gene Name=TP53I3)
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