Structure of PDB 4q33 Chain D Binding Site BS01

Receptor Information
>4q33 Chain D (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 503 [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 E411
Binding residue
(residue number reindexed from 1)		A123 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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