MolNFT v1 · #28414 · protein
Crystal structure of the I219A mutant of human glutathione transferase A1-1 with S-hexylglutathione
1YDK · Glutathione S-transferase A1: “Crystal structure of the I219A mutant of human glutathione transferase A1-1 with S-hexylglutathione”. X-ray diffraction, 1 ligand (GTX), 4 pockets (best druggability 0.84). MolNFT v1 #28414 on…
- PDB
- 1YDK
- Type
- protein
- Length
- 426 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 0.84
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 207 | 56% helix, 9% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 219 | 59% 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 | 1115 | 0.84 | 0.85 | 94 | GTX |
| 2 | 111 | 0.42 | 0.77 | 17 | empty |
| 3 | 98 | 0.36 | 0.74 | 18 | empty |
| 4 | 62 | 0.27 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1536 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1YDK · Crystal structure of the I219A mutant of human glutathione transferase A1-1 with… · 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 1YDK · PDBe 1YDK · UniProt P08263
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