PDB Entry (6yg3)
PDB ID: 6yg3 Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32783966 DOI: 10.1016/j.chembiol.2020.07.014
Protein
Protein Name: Dual specificity mitogen-activated protein kinase kinase 7
Uniprot ID/ACC: O14733 (MP2K7_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: MAP2K7 Gene ID: 5609
Protein Class: TRANSFERASE
Ligand
Ligand Name:   N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2nc(Oc3ccc(NC(=O)C=C)cc3)c3cc[nH]c3n2)cc1
Standard InChI:   InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
HET Code:   6HF PubChem:   122490483
DrugBank:   - ChEMBL:   CHEMBL3885166
Molecular Formula:   C26H27N7O2 Mol. Weight:   469.22263 logP:   4.3701
HBD:   3 HBA:   7
#Rotatable Bonds:   7 TPSA:   98.41
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 218 A 16.53 11.08 Vinyl Carbonyl
Binding Affinity
-