Structure of PDB 4q33 Chain B Binding Site BS03

Receptor Information

>4q33 Chain B (length=342) Species: 195103 (Clostridium perfringens ATCC 13124)

ARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDT
VTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVT
NDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGN
IATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEE
GKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIY
QGRSYKVYRGMGSLGAMAFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMG
YLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS

Ligand information

• Ligand ID: 2YA
• InChI: InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1
• InChIKey: SVKHERCOWKMPQO-CYBMUJFWSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
  CACTVS 3.385: C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
  ACDLabs 12.01: [O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
  OpenEye OEToolkits 1.7.6: CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
  OpenEye OEToolkits 1.7.6: C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
• Formula: C19 H15 Cl N4 O2
• Name: 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
• ChEMBL: CHEMBL549612
• ZINC: ZINC000043020550
• PDB chain: 4q33 Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q33 Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
• Resolution: 2.885 Å
• Binding residue (original residue number in PDB): P25 G439 Y440
• Binding residue (residue number reindexed from 1): P24 G300 Y301
• 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:4q33, PDBe:4q33, PDBj:4q33
• PDBsum: 4q33
• UniProt: A0A0H2YRZ7