Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT384

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 31% strand (DSSP).

Ligands and binding sites

• RMJ · 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl) ethyl]acetamide · ligand · chains A
• NA · Sodium ion · metal · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
• DMS · Dimethyl sulfoxide · 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

• 6VV1 · Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT384 · 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 6VV1 · PDBe 6VV1 · UniProt P9WFK7