Structure of PDB 5uze Chain A Binding Site BS02

Receptor Information
>5uze Chain A (length=341) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDTVT
ESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVTND
MMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGNIA
TPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEEGK
KLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIYQG
RSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMGY
LGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS
Ligand information
Ligand ID8L1
InChIInChI=1S/C22H20ClF3N4O2S/c1-12(30-32)13-5-4-6-14(9-13)21(2,3)29-20(31)27-15-7-8-17(23)16(10-15)19-28-18(11-33-19)22(24,25)26/h4-11,32H,1-3H3,(H2,27,29,31)/b30-12+
InChIKeyRTMPYAODZXTXJR-PNQUVVCRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
CACTVS 3.385C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
ACDLabs 12.01c1(cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(cc2)Cl)c3nc(cs3)C(F)(F)F
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
FormulaC22 H20 Cl F3 N4 O2 S
NameN-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
ChEMBL
DrugBank
ZINCZINC000584905510
PDB chain5uze Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5uze Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P182
Resolution2.27 Å
Binding residue
(original residue number in PDB)		V224 A248 H249 S252 G387 M392 E411
Binding residue
(residue number reindexed from 1)		V97 A121 H122 S125 G260 M265 E271
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:5uze, PDBe:5uze, PDBj:5uze
PDBsum5uze
PubMed
UniProtA0A0H2YRZ7

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