PDB Entry (5k9i)
PDB ID: 5k9i Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28051857 DOI: 10.1021/jacs.6b08536
Protein
Protein Name: Proto-oncogene tyrosine-protein kinase Src
Uniprot ID/ACC: P00523 (SRC_CHICK) Organism: Gallus gallus (Chicken)
Gene Symbol: SRC Gene ID: 396442
Protein Class: TRANSFERASE
Ligand
Ligand Name:   4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
Canonical SMILES:   FS(=O)(=O)c1ccc(CN2CCN(CC2)c2nc(Nc3cc(n[nH]3)C3CC3)cc(n2)C(=O)NCC#C)cc1
Standard InChI:   InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)
HET Code:   O44 PubChem:   126956694
DrugBank:   - ChEMBL:   -
Molecular Formula:   C25H27FN8O3S Mol. Weight:   538.1911 logP:   2.1641
HBD:   3 HBA:   9
#Rotatable Bonds:   9 TPSA:   136.21
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Sulfonylation LYS 295 A 47.01 8.16 Sulfonyl Halide
Binding Affinity
-