Crystal structure of human DOT1L in complex with inhibitor EPZ004777

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).

Ligands and binding sites

• 0QK · 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl) (propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · chains A
• UNX · Unknown atom or ion · ion · 6 copies · chains A
• SO4 · Sulfate ion · ion · 5 copies · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

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

Compared structures

• 4ER3 · Crystal Structure of Human DOT1L in complex with inhibitor EPZ004777 · the same entry in another collection · chain A against A, TM-score 1.00
• Q8TEK3 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase, H3 lysine-79… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q8TEK3
• Elsewhere: RCSB PDB 4ER3 · PDBe 4ER3 · UniProt Q8TEK3