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Receptor Information

>2oby Chain B (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 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

PDB chain

2oby Chain B Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2oby Crystal structure of human P53 inducible oxidoreductase (TP53I3, PIG3)
Resolution	3.0 Å
Binding residue (original residue number in PDB)	R41 E123 S151 G152 A172 G173 K177 Y192 I217 Y238 M241 L265 L266 M317 N320 N322
Binding residue (residue number reindexed from 1)	R43 E125 S153 G154 A174 G175 K179 Y194 I219 Y240 M243 L267 L268 M319 N322 N324
Annotation score	4

Enzyme Commision number

1.6.5.5: NADPH:quinone reductase.

	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

PDB	RCSB:2oby, PDBe:2oby, PDBj:2oby
PDBsum	2oby
PubMed
UniProt	Q53FA7\|QORX_HUMAN Quinone oxidoreductase PIG3 (Gene Name=TP53I3)

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Structure of PDB 2oby Chain B Binding Site BS01