Structure of PDB 4rv8 Chain D Binding Site BS01

Receptor Information
>4rv8 Chain D (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
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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)		S354 G357 Y358
Binding residue
(residue number reindexed from 1)		S298 G301 Y302
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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