Structure of PDB 2oby Chain C Binding Site BS01

Receptor Information
>2oby Chain C (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPMLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQ
GQYDPPPGASNILGLEASGHVAELGPGCQGHWKIGDTAMALLPGGGQAQY
VTVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHA
GLSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFS
EATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDING
PLFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTEGPQRLL
PVLDRIYPVTEIQEAHKYMEANKNIGKIVLELPQ
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 chain2oby Chain C Residue 1402 [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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PDB2oby Crystal structure of human P53 inducible oxidoreductase (TP53I3, PIG3)
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R41 T127 S151 G152 V153 G173 K177 Y192 I217 Y238 M241 L266 M317
Binding residue
(residue number reindexed from 1)		R43 T129 S153 G154 V155 G175 K179 Y194 I219 Y240 M243 L268 M319
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:2oby, PDBe:2oby, PDBj:2oby
PDBsum2oby
PubMed
UniProtQ53FA7|QORX_HUMAN Quinone oxidoreductase PIG3 (Gene Name=TP53I3)

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