Structure of PDB 1mei Chain A Binding Site BS03

Receptor Information
>1mei Chain A (length=351) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLK
IPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKA
HNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQK
ITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICIT
REQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLAL
AMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWSFEEG
VDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVS
I
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 chain1mei Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mei Crystal Structures of Tritrichomonas foetus Inosine Monophosphate Dehydrogenase in Complex with Substrate, Cofactor and Analogs: A Structural Basis for the Random-in Ordered-out Kinetic Mechanism
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D261 S262 S263 G312 E408 G409
Binding residue
(residue number reindexed from 1)		D140 S141 S142 G191 E287 G288
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:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mei, PDBe:1mei, PDBj:1mei
PDBsum1mei
PubMed12559919
UniProtP50097|IMDH_TRIFO Inosine-5'-monophosphate dehydrogenase (Gene Name=IMPDH)

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