Structure of PDB 4fxs Chain A Binding Site BS02

Receptor Information
>4fxs Chain A (length=467) 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]
MLRIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSASMD
TVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKIFEAVTHPVTVRP
EQTIADVMELTHYHGFAGFPVVTENNELVGIITGRDVRFVTDLTKSVAAV
MTPKERLATVKEGEVQEKMHVEKILVVNDEFQLKGMITAKESKPNACKDE
QGRLRVGAAVGAAPGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRET
RAAYPHLEIIGGNVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVG
VPQITAIADAAGVANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMF
AGTEEAPGEVILYQGRSYKAYRGMGSLGAMSKGSSDRYFQTADKLVPEGI
EGRIAYKGHLKEIIHQQMGGLRSCMGLTGSATVEDLRTKAQFVRISGAGM
KESHVHDVQITKEAPNY
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 chain4fxs Chain A Residue 702 [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]
PDB4fxs Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae complexed with IMP and mycophenolic acid.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		D250 S251 S252 N279 G300 G302 T309
Binding residue
(residue number reindexed from 1)		D234 S235 S236 N263 G284 G286 T293
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fxs, PDBe:4fxs, PDBj:4fxs
PDBsum4fxs
PubMed
UniProtQ9KTW3

[Back to BioLiP]