Crystal structure of DOT1L in complex with an inhibitor (compound 10).

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 15% strand (DSSP).

Ligands and binding sites

• N4Z · ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine · ligand · 2 copies · chains A, B
• K · Potassium ion · metal · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1116 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 6TEL · Crystal structure of Dot1L in complex with an inhibitor (compound 10). · 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 0.94

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 6TEL · PDBe 6TEL · UniProt Q8TEK3