Crystal structure of SETDB1 tudor domain in complex with inhibitor XST06472A

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 46% strand (DSSP).

Ligands and binding sites

• 6S4 · (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide · ligand · chains A
• UNX · Unknown atom or ion · ion · 8 copies · chains A
• SO4 · Sulfate ion · ion · 6 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

• 5KE2 · Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A · the same entry in another collection · chain A against A, TM-score 1.00
• Q15047 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase SETDB1 (Q15047) · 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 Q15047
• Elsewhere: RCSB PDB 5KE2 · PDBe 5KE2 · UniProt Q15047