Research workbench
Crystal structure of mycobacterium tuberculosis glutamine synthetase in complex with a purine analogue inhibitor.
Analyse Crystal structure of mycobacterium tuberculosis glutamine synthetase in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WGS
- Type
- protein
- Length
- 5,556 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamine synthetase 1
- EC
- 6.3.1.2
- UniProt
- P0A590
- Ligands
- 1AZ, CL
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L | Glutamine synthetase 1 (EC 6.3.1.2) | protein | 463 | 36% helix, 22% strand | P0A590 |
Ligands and binding sites
- 1AZ · 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- CL · Chloride ion · ion · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 903 | 0.84 | 0.86 | 108 | 1AZ |
| 2 | 915 | 0.84 | 0.85 | 108 | 1AZ |
| 3 | 1033 | 0.84 | 0.85 | 110 | 1AZ |
| 4 | 1148 | 0.84 | 0.85 | 127 | 1AZ |
| 5 | 927 | 0.83 | 0.85 | 98 | 1AZ |
Interfaces
24 interfaces between chains.
- E–G · 3028 Ų buried · 47 hydrogen bonds · protein-protein
- A–K · 3017 Ų buried · 47 hydrogen bonds · protein-protein
- D–H · 3011 Ų buried · 46 hydrogen bonds · protein-protein
- B–J · 3010 Ų buried · 46 hydrogen bonds · protein-protein
- C–I · 3000 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 2WGS · Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a… · the same entry in another collection · 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 P0A590
- Elsewhere: RCSB PDB 2WGS · PDBe 2WGS · UniProt P0A590
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