Crystal structure of mycobacterium tuberculosis glutamine synthetase in complex with tri-substituted imidazole inhibitor (3-(2-tert-butyl- 5-(pyridin-4-yl)-1H-imidazol-4-YL)QUINOLINE) and L-methionine-S- sulfoximine phosphate.

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 22% strand (DSSP).

Ligands and binding sites

• IQ1 · 3-(2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline · ligand · 6 copies · chains A, B, C, D, E, F
• P3S · L-methionine-S-sulfoximine phosphate · ligand · 6 copies · chains A, F, B, C, D, E
• MG · Magnesium ion · metal · 18 copies · chains A, B, C, D, E, F
• PO4 · Phosphate ion · ion · 6 copies · chains A, B, C, D, E, F
• CL · Chloride ion · ion · 6 copies · chains A, B, C, D, E, F

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 1975 Ų buried · 49 hydrogen bonds · protein-protein
• A–F · 1975 Ų buried · 50 hydrogen bonds · protein-protein
• A–B · 1973 Ų buried · 48 hydrogen bonds · protein-protein
• B–C · 1972 Ų buried · 52 hydrogen bonds · protein-protein
• E–F · 1963 Ų buried · 50 hydrogen bonds · protein-protein

Compared structures

• 3ZXR · Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with… · the same entry in another collection · chain E against E, 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 P0A590
• Elsewhere: RCSB PDB 3ZXR · PDBe 3ZXR · UniProt P0A590