PDB Entry (1tsn)
PDB ID: 1tsn Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 9109668 DOI: 10.1021/bi962936j
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:   5-FLUORO-2'-DEOXY-UMP
Canonical SMILES:   O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Standard InChI:   InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
HET Code:   UFP PubChem:   8642
DrugBank:   DB03761 ChEMBL:   CHEMBL886
Molecular Formula:   C9H12FN2O8P Mol. Weight:   326.03152 logP:   -1.5666
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 CYS 146 A 33.5 13.0 Aryl Halide
Binding Affinity
Database Name Value
BindingDB Ki : 10 nM