Structure of PDB 4j36 Chain B Binding Site BS01

Receptor Information
>4j36 Chain B (length=356) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMSESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTTKNKNLK
SINLAISARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYG
LHGEAINSINRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFA
ITPHTEKYDFVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPT
EEFKPNYGGNFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQIS
DLITSKSRVREFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYD
VPGGKAILLGDAAHAMVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFT
EYTQTR
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 chain4j36 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4j36 Structural basis of kynurenine 3-monooxygenase inhibition.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		G9 G11 V13 D32 F33 L52 A53 R109 K132 L133 D168 G169 Y195 D314 P321 G326 M327 N328
Binding residue
(residue number reindexed from 1)		G11 G13 V15 D34 F35 L54 A55 R111 K134 L135 D165 G166 Y192 D311 P318 G323 M324 N325
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:4j36, PDBe:4j36, PDBj:4j36
PDBsum4j36
PubMed23575632
UniProtP38169|KMO_YEAST Kynurenine 3-monooxygenase (Gene Name=BNA4)

[Back to BioLiP]