Structure of PDB 6lke Chain B Binding Site BS01

Receptor Information
>6lke Chain B (length=421) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEGKRVVVIGGGLVGALNACFLAKRNFQVDVYEAREDIRVASINLALSYR
GRQALKAVGLEDQIVSKGVPMKARMIHSLSGKKSAIPYGNKSQYILSISR
EKLNKDLLTAVESYPNAKVHFGHKLSKCCPGILTMLGPNKVPRDITCDLI
VGCDGAYSTVRAHLMKKPRFDYSQQYIPHGYMELTIPPKNGEYAMEPNCL
HIWPRNAFMMIALPNMDKSFTCTLFMSFEEFEKLPTHSDVLDFFQKNFPD
AIPLMGEQALMRDFFLLPAQPMISVKCSPFHLKSRCVLMGDAAHAIVPFF
GQGMNAGFEDCLVFDELMDKFNNDLSVCLPEFSRFRIPDDHAISDLSMYN
YIEMRAHVNSRWFLFQRLLDKFLHALMPSTFIPLYTMVAFTRIRYHEAVL
RWHWQKKVINRGLFVLGSLVA
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6lke Chain B Residue 1001 [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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PDB6lke Full-length in meso structure and mechanism of rat kynurenine 3-monooxygenase inhibition.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L18 V19 Y37 E38 A39 R40 S53 L56 A57 R111 K135 D167 T172 D304 P311 G314 Q315 G316 M317 N318
Binding residue
(residue number reindexed from 1)		L13 V14 Y32 E33 A34 R35 S42 L45 A46 R100 K124 D154 T159 D291 P298 G301 Q302 G303 M304 N305
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.9: kynurenine 3-monooxygenase.
Gene Ontology
Molecular Function
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:0009651 response to salt stress
GO:0014049 positive regulation of glutamate secretion
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019674 NAD metabolic process
GO:0019805 quinolinate biosynthetic process
GO:0032496 response to lipopolysaccharide
GO:0034276 kynurenic acid biosynthetic process
GO:0034354 'de novo' NAD biosynthetic process from tryptophan
GO:0043420 anthranilate metabolic process
GO:0070189 kynurenine metabolic process
GO:0071222 cellular response to lipopolysaccharide
GO:0071347 cellular response to interleukin-1
GO:0097052 L-kynurenine metabolic process
GO:1903296 positive regulation of glutamate secretion, neurotransmission
Cellular Component
GO:0005615 extracellular space
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0031966 mitochondrial membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6lke, PDBe:6lke, PDBj:6lke
PDBsum6lke
PubMed33542467
UniProtO88867|KMO_RAT Kynurenine 3-monooxygenase (Gene Name=Kmo)

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