Crystal structure of the heterocyclic toxin methyltransferase from mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin- 1(2H)-one

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 28% strand (DSSP).

Ligands and binding sites

• SAH · S-adenosyl-L-homocysteine · ligand · chains A
• U8N · 4-oxidanyl-2~{H}-isoquinolin-1-one · ligand · chains A
• NA · Sodium ion · metal · 3 copies · chains A
• MLI · Malonate ion · additive · 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

• 7NDM · Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium… · the same entry in another collection · chain A against A, TM-score 1.00
• P9WKL5 · AlphaFold monomer V2.0 prediction for 2-heptyl-1-hydroxyquinolin-4(1H)-one… · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P9WKL5
• Elsewhere: RCSB PDB 7NDM · PDBe 7NDM · UniProt P9WKL5