Structure of PDB 5vsv Chain A Binding Site BS02

Receptor Information

>5vsv Chain A (length=343) Species: 1502 (Clostridium perfringens)

ARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDT
VTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVT
NDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGN
IATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEE
GKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIY
QGRSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSGM
GYLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS

Ligand information

• Ligand ID: 8KY
• InChI: InChI=1S/C21H23ClN2O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-17(22)18(11-16)28-12-19(25)26/h5-11H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)
• InChIKey: NIAYZIDQFFFUTN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
  OpenEye OEToolkits 2.0.6: CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl
  ACDLabs 12.01: CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc2
• Formula: C21 H23 Cl N2 O4
• Name: {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
• ZINC: ZINC000584905503
• PDB chain: 5vsv Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5vsv Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P225
• Resolution: 2.205 Å
• Binding residue (original residue number in PDB): T247 A248 H249 M386 G387 M392 E411
• Binding residue (residue number reindexed from 1): T122 A123 H124 M261 G262 M267 E273
• 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:5vsv, PDBe:5vsv, PDBj:5vsv
• PDBsum: 5vsv
• UniProt: A0A127ELD1