Structure of PDB 6foz Chain A Binding Site BS02

Receptor Information
>6foz Chain A (length=441) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLA
LAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVI
WSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLE
KRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQF
NLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAPASPSFAQLVD
GHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVL
LGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPD
ALAIQAMALENYVEMSYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYA
QAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPP
Ligand information
Ligand IDE0H
InChIInChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKeyGNXLBNMHCYYSPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)Cl
FormulaC11 H6 Cl2 O3
Name5-(3,4-dichlorophenyl)furan-2-carboxylic acid
ChEMBLCHEMBL4125811
DrugBank
ZINCZINC000000156744
PDB chain6foz Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6foz A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R83 Y97 L212 I223 F237 P317 F318 G320
Binding residue
(residue number reindexed from 1)		R78 Y92 L207 I218 F232 P310 F311 G313
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.9: kynurenine 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0004502 kynurenine 3-monooxygenase activity
GO:0016174 NAD(P)H oxidase H2O2-forming activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006569 tryptophan catabolic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019674 NAD metabolic process
GO:0019805 quinolinate biosynthetic process
GO:0034354 'de novo' NAD biosynthetic process from tryptophan
GO:0043420 anthranilate metabolic process
GO:0070189 kynurenine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6foz, PDBe:6foz, PDBj:6foz
PDBsum6foz
PubMed31372510
UniProtQ84HF5|KMO_PSEFL Kynurenine 3-monooxygenase (Gene Name=kmo)

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