Research workbench
Glutathione S-transferase in complex with meisenheimer complex
Analyse Glutathione S-transferase in complex with meisenheimer complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1AQX
- Type
- protein
- Length
- 832 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase
- EC
- 2.5.1.18
- UniProt
- P09211
- Ligands
- GTD
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Glutathione S-transferase (EC 2.5.1.18) | protein | 208 | 43% helix, 6% strand | P09211 |
Ligands and binding sites
- GTD · 1-(S-glutathionyl)-2,4,6-trinitrocyclohexa-2,5-diene · ligand · 4 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 763 | 0.74 | 0.79 | 88 | GTD |
| 2 | 685 | 0.73 | 0.79 | 87 | GTD |
| 3 | 159 | 0.52 | 0.79 | 28 | empty |
| 4 | 103 | 0.40 | 0.76 | 18 | empty |
| 5 | 99 | 0.37 | 0.75 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1279 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1236 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 280 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1AQX · Glutathione S-transferase in complex with meisenheimer complex · 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 P09211
- Elsewhere: RCSB PDB 1AQX · PDBe 1AQX · UniProt P09211
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