Structure of PDB 6fph Chain B Binding Site BS02

Receptor Information
>6fph Chain B (length=441) 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
LEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPASPSFAQLVDGHA
ARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGD
AAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALA
IQAMALENYVEMSPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQ
AMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPL
Ligand information
Ligand IDE1W
InChIInChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17)
InChIKeyYZYWMDSEBRUKPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3
CACTVS 3.385Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl
FormulaC12 H12 Cl N5 O2
Name6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
ChEMBL
DrugBank
ZINC
PDB chain6fph Chain B Residue 503 [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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PDB6fph A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A55 R83 I223 P317 F318 G320 N368 M372 Y403
Binding residue
(residue number reindexed from 1)		A49 R77 I217 P307 F308 G310 N358 M362 Y388
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:6fph, PDBe:6fph, PDBj:6fph
PDBsum6fph
PubMed31372510
UniProtQ84HF5|KMO_PSEFL Kynurenine 3-monooxygenase (Gene Name=kmo)

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