Structure of PDB 2h90 Chain A Binding Site BS03

Receptor Information
>2h90 Chain A (length=359) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGMINDWHHVHLAGLARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLE
Ligand information
Ligand IDCOU
InChIInChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=CC(=O)O2
ACDLabs 10.04O=C2Oc1ccccc1C=C2
CACTVS 3.341O=C1Oc2ccccc2C=C1
FormulaC9 H6 O2
NameCOUMARIN;
2H-1-BENZOPYRAN-2-ONE
ChEMBLCHEMBL6466
DrugBankDB04665
ZINCZINC000000074709
PDB chain2h90 Chain A Residue 802 [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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PDB2h90 Xenobiotic reductase A in the degradation of quinoline by Pseudomonas putida 86: physiological function, structure and mechanism of 8-hydroxycoumarin reduction.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		M28 W37
Binding residue
(residue number reindexed from 1)		M27 W36
Annotation score1
Binding affinityMOAD: Kd=5uM
Enzymatic activity
Catalytic site (original residue number in PDB) C25 H178 H181 Y183 R231 R240
Catalytic site (residue number reindexed from 1) C24 H177 H180 Y182 R230 R239
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:2h90, PDBe:2h90, PDBj:2h90
PDBsum2h90
PubMed16822524
UniProtQ88NF7

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