Structure of PDB 4fo4 Chain A Binding Site BS02

Receptor Information
>4fo4 Chain A (length=348) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHMLRIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSAS
MDTVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKISGGLRVGAAV
GAAPGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRETRAAYPHLEII
GGNVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVGVPQITAIADA
AGVANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMFAGTEEAPGEV
ILYQGRSYKAYRGMGSLGAMSKLVPEGIEGRIAYKGHLKEIIHQQMGGLR
SCMGLTGSATVEDLRTKAQFVRISGAGMKESHVHDVQITKEAPNYRLG
Ligand information
Ligand IDMOA
InChIInChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
InChIKeyHPNSFSBZBAHARI-RUDMXATFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O)O)O)C(=O)OC2
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(O)=O
ACDLabs 10.04O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O
FormulaC17 H20 O6
NameMYCOPHENOLIC ACID;
6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
ChEMBLCHEMBL866
DrugBankDB01024
ZINCZINC000000001758
PDB chain4fo4 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fo4 Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, complexed with IMP and mycophenolic acid.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		S252 N279 G300 T309 M390
Binding residue
(residue number reindexed from 1)		S126 N153 G174 T183 M264
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4fo4, PDBe:4fo4, PDBj:4fo4
PDBsum4fo4
PubMed
UniProtQ9KTW3

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