Structure of PDB 4q32 Chain C Binding Site BS01

Receptor Information

>4q32 Chain C (length=341) Species: 195103 (Clostridium perfringens ATCC 13124)

ILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDTVT
ESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVTND
MMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGNIA
TPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEEGK
KLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIYQG
RSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMGY
LGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS

Ligand information

• Ligand ID: C91
• InChI: InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
• InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3ncccc3
  OpenEye OEToolkits 1.7.6: c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3c5ccccn5
  CACTVS 3.385: O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4ccc5ccccc5c4
• Formula: C24 H18 N4 O
• Name: N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
• ChEMBL: CHEMBL1957258
• ZINC: ZINC000070463261
• PDB chain: 4q32 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q32 Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and C91
• Resolution: 2.788 Å
• Binding residue (original residue number in PDB): S312 G315
• Binding residue (residue number reindexed from 1): S296 G299
• 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:4q32, PDBe:4q32, PDBj:4q32
• PDBsum: 4q32
• UniProt: A0A0H2YRZ7