Covpdb









PDB Entry (4l1s)
PDB ID: 4l1s Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24105107 DOI: 10.1002/bip.22407
Protein
Protein Name: Transthyretin
Uniprot ID/ACC: P02766 (TTHY_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: TTR Gene ID: 7276
Protein Class: TRANSPORTER
Ligand
Ligand Name:   S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Canonical SMILES:   Oc1c(C)cc(cc1C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(F)cc3
Standard InChI:   InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
HET Code:   1W4 PubChem:   87327464
DrugBank:   - ChEMBL:   -
Molecular Formula:   C25H24FNO2S Mol. Weight:   421.15118 logP:   6.31704
HBD:   1 HBA:   4
#Rotatable Bonds:   5 TPSA:   40.54
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution LYS 15 A 59.98 10.18 Aryl Halide
Binding Affinity
-