Structure of PDB 1me8 Chain A Binding Site BS01

Receptor Information
>1me8 Chain A (length=357) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLK
IPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKA
HNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQK
ITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICIT
REQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLAL
AMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWEGVDS
YVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVE
GGAHDVI
Ligand information
Ligand IDRVP
InChIInChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
InChIKeySDWIOXKHTFOULX-AFCXAGJDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ncn(n1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(c1ncn(n1)C2OC(C(O)C2O)COP(=O)(O)O)N
CACTVS 3.341NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(nn1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
FormulaC8 H13 N4 O8 P
NameRIBAVIRIN MONOPHOSPHATE
ChEMBLCHEMBL1235764
DrugBankDB14663
ZINCZINC000012402859
PDB chain1me8 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1me8 Crystal Structure of Tritrichomonas foetus Inosine Monophosphate Dehydrogenase in Complex with the Inhibitor Ribavirin Monophosphate Reveals a Catalysis-dependent Ion-binding Site
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M59 G316 S317 I318 C319 D358 L380 G381 R382 Y405 G407 E408 G409
Binding residue
(residue number reindexed from 1)		M58 G195 S196 I197 C198 D237 L259 G260 R261 Y284 G286 E287 G288
Annotation score2
Binding affinityMOAD: Ki=65nM
PDBbind-CN: -logKd/Ki=7.19,Ki=65nM
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:1me8, PDBe:1me8, PDBj:1me8
PDBsum1me8
PubMed12235158
UniProtP50097|IMDH_TRIFO Inosine-5'-monophosphate dehydrogenase (Gene Name=IMPDH)

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