Research workbench
Crystal structure of mycobacterium tuberculosis glutamine synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-YL)PYRIDIN-2-amine) and L- methionine-S-sulfoximine phosphate
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
- 3ZXV
- Type
- protein
- Length
- 2,850 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamine synthetase 1
- EC
- 6.3.1.2
- UniProt
- P0A590
- Ligands
- MXI, P3S, MG, PO4, CL
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Glutamine synthetase 1 (EC 6.3.1.2) | protein | 475 | 37% helix, 23% strand | P0A590 |
Ligands and binding sites
- MXI · 4-(2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-3H-imidazol-4-yl)pyridin-2-amine · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1032 | 0.79 | 0.80 | 76 | empty |
| 2 | 1036 | 0.78 | 0.80 | 78 | empty |
| 3 | 1002 | 0.78 | 0.80 | 80 | empty |
| 4 | 950 | 0.78 | 0.80 | 63 | empty |
| 5 | 1073 | 0.78 | 0.80 | 88 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1986 Ų buried · 50 hydrogen bonds · protein-protein
- A–B · 1986 Ų buried · 49 hydrogen bonds · protein-protein
- A–F · 1977 Ų buried · 48 hydrogen bonds · protein-protein
- D–E · 1977 Ų buried · 47 hydrogen bonds · protein-protein
- E–F · 1974 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 3ZXV · 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 3ZXV · PDBe 3ZXV · UniProt P0A590
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.