C-abl kinase domain with the ACTIVATOR(CMPD51), N-(1-(3,4- dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl) isonicotinamide

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).

Ligands and binding sites

• STI · 4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide · ligand · 2 copies · chains A, B
• KWP · ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains B
• 2PE · Nonaethylene glycol · additive · chains B

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1046 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

• 6NPV · C-abl Kinase domain with the activator(cmpd51)… · the same entry in another collection · chain A against A, TM-score 1.00
• P00519 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase ABL1 (P00519) · a predicted model of the same protein · chain B against A, TM-score 0.93

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 P00519
• Elsewhere: RCSB PDB 6NPV · PDBe 6NPV · UniProt P00519