Structure of PDB 3khj Chain D Binding Site BS02

Receptor Information

>3khj Chain D (length=321) Species: 353152 (Cryptosporidium parvum Iowa II)

MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAM
DTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIG
VNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNV
VTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVA
SKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIG
DTVYKYYRGMGSVGAMKSMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMG
YLGSASIEELWKKSSYVEITT

Ligand information

• Ligand ID: C64
• InChI: InChI=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)
• InChIKey: GUHIASUSWSGRHY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.352: Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
  OpenEye OEToolkits 1.7.0: c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4
• Formula: C18 H13 Br N4 O S
• Name: N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide
• ChEMBL: CHEMBL1231618
• ZINC: ZINC000058632604
• PDB chain: 3khj Chain D Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3khj The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): A165 M302 G303 M308 M326 E329
• Binding residue (residue number reindexed from 1): A123 M260 G261 M266 M269 E272
• Annotation score: 1

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

External links

• PDB: RCSB:3khj, PDBe:3khj, PDBj:3khj
• PDBsum: 3khj
• PubMed: 20052976
• UniProt: Q5CPK7