Structure of PDB 3khj Chain A Binding Site BS02

Receptor Information
>3khj Chain A (length=302) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDT
VTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVN
EIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVT
EEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASK
FGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDT
VYKYYGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEIT
TS
Ligand information
Ligand IDC64
InChIInChI=1S/C18H13BrN4OS/c19-12-5-7-13(8-6-12)21-16(24)11-23-15-4-2-1-3-14(15)22-17(23)18-20-9-10-25-18/h1-10H,11H2,(H,21,24)
InChIKeyGUHIASUSWSGRHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4
FormulaC18 H13 Br N4 O S
NameN-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide
ChEMBLCHEMBL1231618
DrugBank
ZINCZINC000058632604
PDB chain3khj Chain B Residue 901 [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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PDB3khj The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S354 G357 Y358
Binding residue
(residue number reindexed from 1)		S277 G280 Y281
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
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:3khj, PDBe:3khj, PDBj:3khj
PDBsum3khj
PubMed20052976
UniProtQ5CPK7

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