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BioLiP

Structure of PDB 2h8z Chain A Binding Site BS03

Receptor Information
>2h8z 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 ID8CM
InChIInChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H
InChIKeyDPTUTXWBBUARQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)OC(=O)C=C2
CACTVS 3.341Oc1cccc2C=CC(=O)Oc12
ACDLabs 10.04O=C2Oc1c(O)cccc1C=C2
FormulaC9 H6 O3
Name8-HYDROXYCOUMARIN;
8-HYDROXY-2H-CHROMENE-2-ONE
ChEMBLCHEMBL389988
DrugBank
ZINC
PDB chain2h8z 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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PDB2h8z 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)		R168 V221 W222 P223
Binding residue
(residue number reindexed from 1)		R167 V220 W221 P222
Annotation score1
Binding affinityMOAD: Kd=2.5uM
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

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