PDB Entry (3mo7)
PDB ID: 3mo7 Resolution: 1.35 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21417464 DOI: 10.1021/jm101642g
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:   2'-deoxy-2'-fluoro-6-iodo-UMP
Canonical SMILES:   O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1F)n1c(I)cc(=O)[nH]c1=O
Standard InChI:   InChI=1S/C9H11FIN2O8P/c10-6-7(15)3(2-20-22(17,18)19)21-8(6)13-4(11)1-5(14)12-9(13)16/h1,3,6-8,15H,2H2,(H,12,14,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
HET Code:   UFT PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C9H11FIN2O8P Mol. Weight:   451.9282 logP:   -1.1531
HBD:   4 HBA:   7
#Rotatable Bonds:   4 TPSA:   151.08
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution LYS 125 A 59.95 7.49 Aryl Halide
Binding Affinity
-