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 |
||
- |