Crystal structure of SETDB1 tudor domain in complex with fragment MRT0181A

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 46% strand (DSSP).

Ligands and binding sites

• 6S5 · (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide · ligand · chains A
• UNX · Unknown atom or ion · ion · 10 copies · chains A
• SO4 · Sulfate ion · ion · 4 copies · chains A
• BME · Beta-mercaptoethanol · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 1 covalent (additive adduct).

Compared structures

• 5KE3 · Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a · 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 5KE3 · PDBe 5KE3 · UniProt Q15047