Structure of PDB 4j2w Chain B Binding Site BS01

Receptor Information
>4j2w Chain B (length=375) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTTKNKNLKSIN
LAISARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYAINS
INRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFAIGEDLKTP
HTEKYDFVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEF
KPNYGGNFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLI
TSKSRVREFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPG
GKAILLGDAAHAMVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFTEYT
QTRHKDLVSITELAKRNYKEMSHDV
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 chain4j2w Chain B 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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PDB4j2w Structural basis of kynurenine 3-monooxygenase inhibition.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I8 G9 G11 V13 D32 F33 R34 N46 S49 L52 A53 R109 L133 D168 G169 Y195 D314 Q325 G326 M327 N328
Binding residue
(residue number reindexed from 1)		I7 G8 G10 V12 D31 F32 R33 N45 S48 L51 A52 R103 L127 D162 G163 Y189 D308 Q319 G320 M321 N322
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:4j2w, PDBe:4j2w, PDBj:4j2w
PDBsum4j2w
PubMed23575632
UniProtP38169|KMO_YEAST Kynurenine 3-monooxygenase (Gene Name=BNA4)

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