Dissecting therapeutic resistance to ERK inhibition rat wild type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl) PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(pyridin-4-yl)-2H-indazol-5- YL]PYRROLIDINE-3-carboxamide

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Ligands and binding sites

• 38Z · (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
• PG4 · Tetraethylene glycol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 5HD4 · Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex… · the same entry in another collection · chain A against A, TM-score 1.00
• P63086 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 1 (P63086) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P63086
• Elsewhere: RCSB PDB 5HD4 · PDBe 5HD4 · UniProt P63086