Structure of PDB 1jr1 Chain A Binding Site BS02

Receptor Information
>1jr1 Chain A (length=436) Species: 10029 (Cricetulus griseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLV
SSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFIT
DPVVDRVRFEAKMGSRLVIMTKREDLVVAPAGITLKEANEILQRSKLPIV
NENDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDL
LALAGVDVVVLDSSQGNSIFQINMIKYMKEKYPNLQVIGGNVVTAAQAKN
LIDAGVDALRVGMGCGSICITQEVLACGRPQATAVYKVSEYARRFGVPVI
ADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYR
GMGSLDAMIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQ
VRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF
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 chain1jr1 Chain A Residue 1332 [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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PDB1jr1 Structure and mechanism of inosine monophosphate dehydrogenase in complex with the immunosuppressant mycophenolic acid.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D274 S275 S276 N303 G326 C331 T333 M414 G415 Q441
Binding residue
(residue number reindexed from 1)		D212 S213 S214 N241 G264 C269 T271 M352 G353 Q363
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Ki=6nM
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
GO:0007623 circadian rhythm
GO:0046651 lymphocyte proliferation
GO:0071353 cellular response to interleukin-4
GO:0097294 'de novo' XMP biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:1jr1, PDBe:1jr1, PDBj:1jr1
PDBsum1jr1
PubMed8681386
UniProtP12269|IMDH2_CRIGR Inosine-5'-monophosphate dehydrogenase 2 (Gene Name=IMPDH2)

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