Structure of PDB 1ja9 Chain A Binding Site BS02

Receptor Information
>1ja9 Chain A (length=259) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPLAGKVALTTGAGRGIGRGIAIELGRRGASVVVNYGSSSKAAEEVVAE
LKKLGAQGVAIQADISKPSEVVALFDKAVSHFGGLDFVMSNSGMEVWCDE
LEVTQELFDKVFNLNTRGQFFVAQQGLKHCRRGGRIILTSSIAAVMTGIP
NHALYAGSKAAVEGFCRAFAVDCGAKGVTVNCIAPGGVKTDMFDENSWHY
APGGYKGMPQEKIDEGLANMNPLKRIGYPADIGRAVSALCQEESEWINGQ
VIKLTGGGI
Ligand information
Ligand IDPYQ
InChIInChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
InChIKeyXRJLAOUDSILTFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1CCc2cccc3CCN1c23
OpenEye OEToolkits 1.5.0c1cc2c3c(c1)CCN3C(=O)CC2
ACDLabs 10.04O=C3N2c1c(cccc1CC2)CC3
FormulaC11 H11 N O
NamePYROQUILON;
1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
ChEMBLCHEMBL144366
DrugBankDB02756
ZINCZINC000000173360
PDB chain1ja9 Chain A Residue 406 [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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PDB1ja9 A structural account of substrate and inhibitor specificity differences between two naphthol reductases.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S164 I165 Y178 G210 F216 S220 Y223 I282
Binding residue
(residue number reindexed from 1)		S141 I142 Y155 G187 F193 S197 Y200 I259
Annotation score4
Binding affinityMOAD: Ki=420nM
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 D217
Catalytic site (residue number reindexed from 1) G17 S141 H152 Y155 K159 D194
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1ja9, PDBe:1ja9, PDBj:1ja9
PDBsum1ja9
PubMed11467929
UniProtQ9HFV6

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