MolNFT v1 · #5861 · protein
Rat glutathione S-transferase A1-1 mutant W21F with GSO3 bound
1EV9: “Rat glutathione S-transferase A1-1 mutant W21F with GSO3 bound”. X-ray diffraction, 2 ligands (GTS, SO4), 12 pockets (best druggability 0.70). MolNFT v1 #5861 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1EV9
- Type
- protein
- Length
- 642 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase A1-1
- EC
- 2.5.1.18
- UniProt
- P00502
- Ligands
- GTS, SO4
- Pockets
- 12 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 60% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1-1 (EC 2.5.1.18) | protein | 219 | 58% helix, 8% strand | P00502 |
| C | Glutathione S-transferase A1-1 (EC 2.5.1.18) | protein | 207 | 60% helix, 9% strand | P00502 |
| D | Glutathione S-transferase A1-1 (EC 2.5.1.18) | protein | 216 | 60% helix, 8% strand | P00502 |
Ligands and binding sites
- GTS · Glutathione sulfonic acid · ligand · 3 copies · chains A, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 793 | 0.70 | 0.76 | 84 | GTS |
| 2 | 377 | 0.69 | 0.81 | 53 | GTS |
| 3 | 60 | 0.69 | 0.97 | 21 | empty |
| 4 | 133 | 0.61 | 0.85 | 20 | empty |
| 5 | 52 | 0.44 | 0.84 | 17 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1493 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 334 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 15 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1EV9 · Rat glutathione S-transferase A1-1 mutant W21F with GSO3 bound · the same entry in another collection · chain A against A, TM-score 1.00
- P00502 · AlphaFold monomer V2.0 prediction for glutathione S-transferase alpha-1 (P00502) · a predicted model of the same protein · chain C against A, TM-score 0.98
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 P00502
- Elsewhere: RCSB PDB 1EV9 · PDBe 1EV9 · UniProt P00502
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