SETD7 in complex with inhibitor (R)-pfi-2 and S-adenosyl-methionine

Structure

x-ray diffraction · 2 distinct chains · 11% helix, 40% strand (DSSP).

Ligands and binding sites

• SAM · S-adenosylmethionine · ligand · 2 copies · chains A, B
• 1L8 · 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide · ligand · 2 copies · chains A, B
• UNX · Unknown atom or ion · ion · 25 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 585 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 4JLG · SETD7 in complex with inhibitor (R)-PFI-2 and S-adenosyl-methionine · the same entry in another collection · chain B against B, TM-score 1.00
• Q8WTS6 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase SETD7 (Q8WTS6) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q8WTS6
• Elsewhere: RCSB PDB 4JLG · PDBe 4JLG · UniProt Q8WTS6