Structure of PDB 4q33 Chain B Binding Site BS02

Receptor Information
>4q33 Chain B (length=342) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDT
VTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVT
NDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGN
IATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEE
GKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIY
QGRSYKVYRGMGSLGAMAFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMG
YLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS
Ligand information
Ligand ID2YA
InChIInChI=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
InChIKeySVKHERCOWKMPQO-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
CACTVS 3.385C[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 1.7.6CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
OpenEye OEToolkits 1.7.6C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
FormulaC19 H15 Cl N4 O2
Name4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
ChEMBLCHEMBL549612
DrugBank
ZINCZINC000043020550
PDB chain4q33 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q33 Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
Resolution2.885 Å
Binding residue
(original residue number in PDB)		A248 H249 M386 G387 M392 F408 E411
Binding residue
(residue number reindexed from 1)		A123 H124 M261 G262 M267 F269 E272
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4q33, PDBe:4q33, PDBj:4q33
PDBsum4q33
PubMed
UniProtA0A0H2YRZ7

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