ABL1 in complex with compound 7 and imatinib (sti-571)

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).

Ligands and binding sites

• FYW · 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide · ligand · 2 copies · chains A, B
• 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
• CL · Chloride ion · ion · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 464 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 6HD4 · ABL1 in complex with compound 7 and imatinib (sti-571) · the same entry in another collection · chain A against A, TM-score 1.00
• P00520 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase ABL1 (P00520) · a predicted model of the same protein · chain B against A, TM-score 0.90

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 P00520
• Elsewhere: RCSB PDB 6HD4 · PDBe 6HD4 · UniProt P00520