Structure of PDB 4my9 Chain A Binding Site BS02

Receptor Information

>4my9 Chain A (length=350) Species: 198094 (Bacillus anthracis str. Ames)

SNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLI
SAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVG
AAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSL
NIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAV
YDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESP
GETEIYQGRQFKVYRGMGSVGAMEKKLVPEGIEGRVPYKGPLADTVHQLV
GGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYS

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: 4my9 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4my9 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor C91
• Resolution: 2.5893 Å
• Binding residue (original residue number in PDB): A253 G392 M397 L413 E416
• Binding residue (residue number reindexed from 1): A129 G268 M273 L277 E280
• Annotation score: 1
• Binding affinity: BindingDB: Ki=44nM

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:4my9, PDBe:4my9, PDBj:4my9
• PDBsum: 4my9
• UniProt: A0A6L8P2U9