PDB Entry (5k9i) |
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PDB ID: 5k9i | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28051857 | DOI: 10.1021/jacs.6b08536 | |
Protein |
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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 |
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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 |
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