Structure of PDB 5x6r Chain A Binding Site BS01

Receptor Information
>5x6r Chain A (length=374) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTLKSINLAIS
ARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYINSINRSV
LNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFAITPHTEKYDFVIG
CDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGGNFAI
APDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRVREFL
IENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILLGDAA
HAMVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFTEYTQTRHKDLVSI
TELAKRNYKEMSHDVTSKRFLLRK
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 chain5x6r Chain A Residue 401 [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)		G9 V13 D32 F33 R34 K48 S49 L52 A53 R109 K132 L133 D168 G169 Y195 G313 D314 Q325 G326 M327 N328
Binding residue
(residue number reindexed from 1)		G9 V13 D32 F33 R34 K43 S44 L47 A48 R98 K121 L122 D152 G153 Y179 G297 D298 Q309 G310 M311 N312
Annotation score2
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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