PDB Entry (4lqm) |
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PDB ID: 4lqm | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24353160 | DOI: 10.1126/scitranslmed.3007205 | |
Protein |
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Protein Name: Epidermal growth factor receptor | |
Uniprot ID/ACC: P00533 (EGFR_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: EGFR | Gene ID: 1956 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: PD168393 | ||
Canonical SMILES: C=CC(=O)Nc(c1)ccc(c12)ncnc2Nc3cccc(Br)c3 | ||
Standard InChI: InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) | ||
HET Code: DJK | PubChem: 4708 | |
DrugBank: DB07662 | ChEMBL: CHEMBL285063 | |
Molecular Formula: C17H13BrN4O | Mol. Weight: 368.02728 | logP: 4.2604 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 4 | TPSA: 66.91 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 797 | A | 22.44 | 12.23 | Vinyl Carbonyl |
Binding Affinity |
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