PDB Entry (4gev)
PDB ID: 4gev Resolution: 1.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23034004 DOI: 10.1021/ja307859m
Protein
Protein Name: Thymidylate synthase
Uniprot ID/ACC: P0A884 (TYSY_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: thyA Gene ID: 58461970
Protein Class: TRANSFERASE
Ligand
Ligand Name:   dUMP
Canonical SMILES:   O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O
Standard InChI:   InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
HET Code:   UMC PubChem:   65063
DrugBank:   DB03800 ChEMBL:   CHEMBL211312
Molecular Formula:   C9H13N2O8P Mol. Weight:   308.04095 logP:   -1.7057
HBD:   4 HBA:   7
#Rotatable Bonds:   4 TPSA:   151.08
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 146 A 30.68 13.84 Vinyl Carbonyl
Binding Affinity
-