Structure of PDB 5uzc Chain A Binding Site BS02

Receptor Information
>5uzc Chain A (length=344) 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
QGRSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSGM
GYLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYSV
Ligand information
Ligand ID8N1
InChIInChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20+,21-,22-/m1/s1
InChIKeyRGENKIJBZZZCQP-CIAFKFPVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cccc(c1)\C(=C)C)C(C)(C)NC(Nc2ccc(c(c2)NC3OC(C(C3O)O)CO)Cl)=O
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[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)NC3C(C(C(O3)CO)O)O)Cl
OpenEye OEToolkits 2.0.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)N[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)Cl
FormulaC24 H30 Cl N3 O5
NameN-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
ChEMBL
DrugBank
ZINCZINC000584905508
PDB chain5uzc Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uzc Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P221
Resolution1.85 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 E273
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:5uzc, PDBe:5uzc, PDBj:5uzc
PDBsum5uzc
PubMed
UniProtA0A0H2YRZ7

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