PDB Entry (3ex3)
PDB ID: 3ex3 Resolution: 1.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19472232 DOI: 10.1002/chem.200900397
Protein
Protein Name: Uridine 5'-monophosphate synthase
Uniprot ID/ACC: P11172 (UMPS_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: UMPS Gene ID: 7372
Protein Class: LYASE
Ligand
Ligand Name:   6-iodo-UMP
Canonical SMILES:   O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1c(I)cc(=O)[nH]c1=O
Standard InChI:   InChI=1S/C9H12IN2O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
HET Code:   U5P PubChem:   16040156
DrugBank:   - ChEMBL:   CHEMBL376454
Molecular Formula:   C9H12IN2O9P Mol. Weight:   449.93253 logP:   -2.1303
HBD:   5 HBA:   8
#Rotatable Bonds:   4 TPSA:   171.31
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution LYS 314 A 20.89 8.99 Aryl Halide
Binding Affinity
Database Name Value
PDBBind IC50 : 36000 nM