Structure of PDB 4rv8 Chain A Binding Site BS02

Receptor Information
>4rv8 Chain A (length=327) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAM
DTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIG
VNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNV
VTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVA
SKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIG
DTVYKYYRGMGSVGAMKSKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCM
GYLGSASIEELWKKSSYVEITTDVEIV
Ligand information
Ligand IDI13
InChIInChI=1S/C20H24ClN5O4/c1-13(25-30-10-9-22)14-5-4-6-15(11-14)20(2,3)24-19(27)23-16-7-8-17(21)18(12-16)26(28)29/h4-8,11-12H,9-10,22H2,1-3H3,(H2,23,24,27)/b25-13+
InChIKeyMAIRRISEQUGPIE-DHRITJCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=N\OCCN)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
CACTVS 3.385CC(=N/OCCN)\c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O
ACDLabs 12.01O=[N+]([O-])c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\OCCN)C)c2)(C)C
OpenEye OEToolkits 1.7.6CC(=NOCCN)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
CACTVS 3.385CC(=NOCCN)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O
FormulaC20 H24 Cl N5 O4
Name1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
ChEMBLCHEMBL2178623
DrugBank
ZINCZINC000095574545
PDB chain4rv8 Chain A Residue 501 [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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PDB4rv8 Structure of Cryptosporidium IMP dehydrogenase bound to an inhibitor with in vivo antiparasitic activity.
Resolution2.053 Å
Binding residue
(original residue number in PDB)		A165 H166 G212 M302 G303 M308 E329
Binding residue
(residue number reindexed from 1)		A123 H124 G170 M260 G261 M266 E273
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rv8, PDBe:4rv8, PDBj:4rv8
PDBsum4rv8
PubMed25945705
UniProtQ8T6T2|IMDH_CRYPV Inosine-5'-monophosphate dehydrogenase (Gene Name=56k.02)

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