PDB Entry (6yg3) |
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PDB ID: 6yg3 | Resolution: 2.05 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32783966 | DOI: 10.1016/j.chembiol.2020.07.014 | |
Protein |
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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 |
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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 |
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