Structure of PDB 5uxe Chain C Binding Site BS03

Receptor Information
>5uxe Chain C (length=343) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDT
VTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVT
NDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGN
IATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEE
GKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIY
QGRSYKVYRGMGSLGAMAFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMG
YLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYSV
Ligand information
Ligand ID8LA
InChIInChI=1S/C24H29ClN2O6/c1-13(2)14-6-5-7-15(10-14)24(3,4)27-23(31)26-16-8-9-17(25)18(11-16)32-22-21(30)20(29)19(12-28)33-22/h5-11,19-22,28-30H,1,12H2,2-4H3,(H2,26,27,31)/t19-,20-,21-,22+/m1/s1
InChIKeyDGCHEIBDGDMRPM-YSFYHYPLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(O[CH]3O[CH](CO)[CH](O)[CH]3O)c2
OpenEye OEToolkits 2.0.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OC3C(C(C(O3)CO)O)O)Cl
OpenEye OEToolkits 2.0.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2
ACDLabs 12.01c3(C(C)(C)NC(=O)Nc1ccc(c(c1)OC2C(O)C(O)C(CO)O2)Cl)cccc(c3)/C(C)=C
FormulaC24 H29 Cl N2 O6
NameN-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
ChEMBL
DrugBank
ZINCZINC000584905491
PDB chain5uxe Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uxe Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P178
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T247 A248 H249 S252 M386 G387 M392 E411
Binding residue
(residue number reindexed from 1)		T122 A123 H124 S127 M261 G262 M267 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:5uxe, PDBe:5uxe, PDBj:5uxe
PDBsum5uxe
PubMed
UniProtA0A127ELD1

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