PDB 2OK1 deposited: 2007-01-15 modified: 2009-02-24
Title Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Authors Aronov, A.M., Baker, C., Bemis, G.W., Cao, J., Chen, G., Ford, P.J., Germann, U.A., Green, J., Hale, M.R., Jacobs, M., Janetka, J.W., Maltais, F., Martinez-Botella, G., Namchuk, M.N., Straub, J., Tang, Q., Xie, X.
Structure factors resolution 2.4 rfactor 0.241 rfree 0.294
DPI 0.83 theoretical min: 0.37
Related PDB Entries 2OJG 2OJI 2OJJ

The Ras/Raf/MEK/ERK signal transduction is a key oncogenic pathway implicated in a variety of human cancers. We have identified a novel series of pyrazolylpyrroles as inhibitors of ERK. Aided by the discovery of two distinct binding modes for the pyrazolylpyrrole scaffold, structure-guided optimization culminated in the discovery of 6p, a potent and selective inhibitor of ERK.

J.Med.Chem. 2007 Mar; 50(6):1280-1287 doi:10.1021/jm061381f

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1142871
PubMed 17300186 JMCMAR
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2OK1/0 2OK1 0 monomer 0 1 1 2625