Structure of PDB 4j31 Chain A Binding Site BS01

Receptor Information
>4j31 Chain A (length=366) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTTNLKSINLAI
SARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYGEAINSI
NRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFAITPHTEKYD
FVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGG
NFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRV
REFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILL
GDAAHAMVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFTEYTQTRHKD
LVSITELAKRNYKEMS
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 chain4j31 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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PDB4j31 Structural basis of kynurenine 3-monooxygenase inhibition.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G9 G11 V13 D32 F33 R34 K48 L52 A53 R109 L133 D168 G169 Y195 G313 D314 Q325 G326 M327 N328
Binding residue
(residue number reindexed from 1)		G8 G10 V12 D31 F32 R33 K44 L48 A49 R102 L126 D156 G157 Y183 G301 D302 Q313 G314 M315 N316
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:4j31, PDBe:4j31, PDBj:4j31
PDBsum4j31
PubMed23575632
UniProtP38169|KMO_YEAST Kynurenine 3-monooxygenase (Gene Name=BNA4)

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