Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT358

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 32% strand (DSSP).

Ligands and binding sites

• RN4 · (7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5, 6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine · ligand · chains A
• NA · Sodium ion · metal · 4 copies · chains A
• MG · Magnesium ion · metal · chains A
• DMS · Dimethyl sulfoxide · additive · 3 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
• GOL · Glycerol · additive · 2 copies · 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.

Compared structures

• 6VUY · Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT358 · the same entry in another collection · chain A against A, TM-score 1.00
• P9WFK7 · AlphaFold monomer V2.0 prediction for N-acetyltransferase eis (P9WFK7) · a predicted model of the same protein · chain A against A, TM-score 1.00

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 P9WFK7
• Elsewhere: RCSB PDB 6VUY · PDBe 6VUY · UniProt P9WFK7