Structure of PDB 5x6r Chain B Binding Site BS02

Receptor Information
>5x6r Chain B (length=361) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLLKSINLAISARGI
DALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYGLHGEAINSINR
SVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFHTEKYDFVIGCD
GAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGGNFAIAP
DHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRVREFLIE
NFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILLGDAAHA
MVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFTEYTQTRHKDLVSITE
LAKRNYKEMSH
Ligand information
Ligand ID7ZR
InChIInChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeyNDPBMCKQJOZAQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
FormulaC17 H15 N3 O6 S2
Name3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide;
Ro 61-8048
ChEMBLCHEMBL134915
DrugBank
ZINCZINC000001546077
PDB chain5x6r Chain B Residue 402 [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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PDB5x6r Structural Basis for Inhibitor-Induced Hydrogen Peroxide Production by Kynurenine 3-Monooxygenase
Resolution1.911 Å
Binding residue
(original residue number in PDB)		A53 I104 L221 I232 L234 F246 F322 Y323 Q325
Binding residue
(residue number reindexed from 1)		A44 I95 L203 I214 L216 F228 F304 Y305 Q307
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.9: kynurenine 3-monooxygenase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:5x6r, PDBe:5x6r, PDBj:5x6r
PDBsum5x6r
PubMed29429898
UniProtP38169|KMO_YEAST Kynurenine 3-monooxygenase (Gene Name=BNA4)

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