Structure of PDB 3qwb Chain A Binding Site BS01

Receptor Information
>3qwb Chain A (length=330) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPEQQKVILIDEIGGYDVIKYEDYPVPSISEEELLIKNKYTGVNYIESYF
RKGIYPCEKPYVLGREASGTVVAKGKGVTNFEVGDQVAYISNSTFAQYSK
ISSQGPVMKLPKGTSDEELKLYAAGLLQVLTALSFTNEAYHVKKGDYVLL
FAAAGGVGLILNQLLKMKGAHTIAVASTDEKLKIAKEYGAEYLINASKED
ILRQVLKFTNGKGVDASFDSVGKDTFEISLAALKRKGVFVSFGNASGLIP
PFSITRLSPKNITLVRPQLYGYIADPEEWKYYSDEFFGLVNSKKLNIKIY
KTYPLRDYRTAAADIESRKTVGKLVLEIPQ
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3qwb Chain A Residue 335 [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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PDB3qwb Structural insights into the cofactor-assisted substrate recognition of yeast quinone oxidoreductase Zta1
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y49 Y53 Q132 T135 F139 A156 G159 G160 V161 A180 S181 K185 S224 V225 F246 A249 Q272 R322
Binding residue
(residue number reindexed from 1)		Y45 Y49 Q128 T131 F135 A152 G155 G156 V157 A176 S177 K181 S220 V221 F242 A245 Q268 R318
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N48 Y49 I50 Y53 R69 E70
Catalytic site (residue number reindexed from 1) N44 Y45 I46 Y49 R65 E66
Enzyme Commision number 1.6.5.5: NADPH:quinone reductase.
Gene Ontology
Molecular Function
GO:0003960 NADPH:quinone reductase activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0032440 2-alkenal reductase [NAD(P)+] activity
GO:0035925 mRNA 3'-UTR AU-rich region binding
GO:0070402 NADPH binding
Biological Process
GO:0034599 cellular response to oxidative stress
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
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:3qwb, PDBe:3qwb, PDBj:3qwb
PDBsum3qwb
PubMed21820057
UniProtP38230|QOR_YEAST Probable quinone oxidoreductase (Gene Name=ZTA1)

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