Structure of PDB 8j59 Chain B Binding Site BS01

Receptor Information
>8j59 Chain B (length=388) Species: 332952 (Aspergillus flavus NRRL3357) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYYTPAQVPPAGTQVEGSTKLFSPLTIRGVTFPNRLFLAPLCQYSAKDGY
ANDWHLTHIGGIVQRGPGLAIMEATAVQKVGRITPQDLGLYDDGHIEPLK
RITEFAHSQSQKIGIQLAHAGRKASAVAPWLSGNAMAVKEVGGWPDDIVA
PSAIPQEEGINAVPKVLTGEDIGVLKKDWAEAAKRAVRANFDAIEIHAAH
GYLLHQFLSPVSNRRTDKYGGSFENRVRILLEICEEVRAVIPTAMPLLVR
ISATDWFEFDDNLTKEFPESWTVAQSIRLALLLADRGVDLVDVSSGGIHA
KSAIAIRSGPGYQVHFAQEIKKAVGEKLLISAVGGIKTGALAEEVVQSGI
DAVQAGRWFQQNPGLVRAFANELGVKVRMATQIDWSFE
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain8j59 Chain B Residue 501 [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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PDB8j59 The structure of a novel thermophilic-like old yellow enzyme from Aspergillus flavus-AfOYE1
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P54 L55 C56 A88 Q130 H211 R264 V347 G348 G349 A369 G370 R371 W372
Binding residue
(residue number reindexed from 1)		P40 L41 C42 A74 Q116 H197 R250 V333 G334 G335 A355 G356 R357 W358
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:8j59, PDBe:8j59, PDBj:8j59
PDBsum8j59
PubMed
UniProtB8N8Q9|AFVA_ASPFN NADPH dehydrogenase afvA (Gene Name=afvA)

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