PDB Entry (6ges)
PDB ID: 6ges Resolution: 2.07 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30982749 DOI: 10.1016/j.chembiol.2019.02.021
Protein
Protein Name: Mitogen-activated protein kinase 3
Uniprot ID/ACC: P27361 (MK03_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: MAPK3 Gene ID: 5595
Protein Class: TRANSFERASE
Ligand
Ligand Name:   N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Standard InChI:   InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
HET Code:   6H3 PubChem:   131801160
DrugBank:   - ChEMBL:   CHEMBL3883384
Molecular Formula:   C24H26ClN7O Mol. Weight:   463.18875 logP:   4.4935
HBD:   3 HBA:   7
#Rotatable Bonds:   7 TPSA:   85.42
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 183 A 17.72 13.14 Vinyl Carbonyl
Binding Affinity
-