MolNFT v1 · #50039 · protein
Crystal structure of an I71V HGSTA1-1 mutant in complex with S- hexylglutathione
2R6K · Glutathione S-transferase A1: “Crystal structure of an I71V HGSTA1-1 mutant in complex with S- hexylglutathione”. X-ray diffraction, 1 ligand (GTX), 4 pockets (best druggability 0.85). MolNFT v1 #50039 on GenesisL1: 3D structure…
- PDB
- 2R6K
- Type
- protein
- Length
- 440 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase A1
- EC
- 2.5.1.18
- UniProt
- P08263
- Ligands
- GTX
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 221 | 59% helix, 9% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 219 | 56% helix, 8% strand | P08263 |
Ligands and binding sites
- GTX · S-hexylglutathione · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1120 | 0.85 | 0.86 | 106 | GTX |
| 2 | 125 | 0.41 | 0.75 | 24 | empty |
| 3 | 122 | 0.39 | 0.75 | 27 | empty |
| 4 | 59 | 0.27 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1535 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 2R6K · Crystal structure of an I71V hGSTA1-1 mutant in complex with S-hexylglutathione · the same entry in another collection · chain A against A, TM-score 1.00
- P08263 · AlphaFold monomer V2.0 prediction for glutathione S-transferase A1 (P08263) · a predicted model of the same protein · chain A 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 P08263
- Elsewhere: RCSB PDB 2R6K · PDBe 2R6K · UniProt P08263
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