Structure of PDB 6fox Chain B Binding Site BS01

Receptor Information
>6fox Chain B (length=448) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLAL
AERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIW
SINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEK
RFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFN
LEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPPASPSFAQLVDGH
AARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLG
DAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDAL
AIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFS
RLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLS
Ligand information
Ligand IDKYN
InChIInChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKeyYGPSJZOEDVAXAB-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
CACTVS 3.370N[C@@H](CC(=O)c1ccccc1N)C(O)=O
ACDLabs 12.01O=C(c1ccccc1N)CC(C(=O)O)N
CACTVS 3.370N[CH](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
FormulaC10 H12 N2 O3
Name(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;
L-KYNURENINE
ChEMBLCHEMBL498416
DrugBankDB02070
ZINCZINC000000895186
PDB chain6fox Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fox A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A56 R84 Y98 I224 P318 F319 H320 G321 M373 Y404
Binding residue
(residue number reindexed from 1)		A49 R77 Y91 I217 P308 F309 H310 G311 M363 Y394
Annotation score5
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:6fox, PDBe:6fox, PDBj:6fox
PDBsum6fox
PubMed31372510
UniProtQ84HF5|KMO_PSEFL Kynurenine 3-monooxygenase (Gene Name=kmo)

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