MolNFT v1 · #5856 · protein
Rat glutathione S-transferase A1-1: mutant W21F/F220Y with GSO3 bound
1EV4: “Rat glutathione S-transferase A1-1: mutant W21F/F220Y with GSO3 bound”. X-ray diffraction, 2 ligands (GTS, SO4), 9 pockets (best druggability 0.72). MolNFT v1 #5856 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1EV4
- Type
- protein
- Length
- 649 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
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Glutathione S-transferase A1-1 (EC 2.5.1.18) | protein | 221 | 61% helix, 8% strand | P00502 |
| C | Glutathione S-transferase A1-1 (EC 2.5.1.18) | protein | 207 | 58% helix, 9% 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
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 554 | 0.72 | 0.80 | 54 | GTS |
| 2 | 659 | 0.71 | 0.78 | 54 | GTS |
| 3 | 426 | 0.64 | 0.78 | 43 | GTS |
| 4 | 52 | 0.46 | 0.85 | 20 | empty |
| 5 | 95 | 0.46 | 0.79 | 14 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1553 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 295 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 55 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1EV4 · Rat glutathione S-transferase A1-1: mutant W21F/F220Y with GSO3 bound · the same entry in another collection · chain D against D, 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 0.99
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 1EV4 · PDBe 1EV4 · UniProt P00502
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