PDB Entry (1f4d)
PDB ID: 1f4d Resolution: 2.15 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10944209 DOI: 10.1073/pnas.97.17.9367
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:   (2R)-N-{2-[(2-aminoethyl)disulfanyl]ethyl}-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
Canonical SMILES:   Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NCCSSCCN
Standard InChI:   InChI=1S/C16H25N3O3S3/c1-13-4-6-14(7-5-13)25(21,22)19-10-2-3-15(19)16(20)18-9-12-24-23-11-8-17/h4-7,15H,2-3,8-12,17H2,1H3,(H,18,20)/t15-/m1/s1
HET Code:   TP2 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C16H25N3O3S3 Mol. Weight:   403.1058 logP:   1.60442
HBD:   2 HBA:   6
#Rotatable Bonds:   9 TPSA:   92.5
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Disulfide Formation CYS 143 A 30.84 99.99 Disulfide
Binding Affinity
-