Structure of PDB 1pvn Chain A Binding Site BS01

Receptor Information
>1pvn Chain A (length=362) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLK
IPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFRY
LVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYG
DKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQA
TAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGR
YFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEG
VDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVS
IVEGGAHDVIVK
Ligand information
Ligand IDMZP
InChIInChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1
InChIKeyKTKAFSMJDTUUAN-UUOKFMHZSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
CACTVS 3.341NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]
CACTVS 3.341NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
ACDLabs 10.04[O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O
FormulaC9 H12 N3 O9 P
Name4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE
ChEMBL
DrugBankDB01945
ZINC
PDB chain1pvn Chain A Residue 971 [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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PDB1pvn The Immunosuppressive Agent Mizoribine Monophosphate Forms a Transition State Analogue Complex with Inosine Monophosphate Dehydrogenase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A57 M59 G316 S317 I318 C319 D358 L380 G381 R382 Y405 G407 E408 G409 R418 Y419 E431 G432
Binding residue
(residue number reindexed from 1)		A56 M58 G184 S185 I186 C187 D226 L248 G249 R250 Y273 G275 E276 G277 R286 Y287 E299 G300
Annotation score2
Binding affinityMOAD: Ki=0.15nM
PDBbind-CN: -logKd/Ki=9.82,Ki=0.15nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1pvn, PDBe:1pvn, PDBj:1pvn
PDBsum1pvn
PubMed12549902
UniProtP50097|IMDH_TRIFO Inosine-5'-monophosphate dehydrogenase (Gene Name=IMPDH)

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