Research workbench
Crystal structure of human GSTA1-1 bound to the glutathione adduct of hexyl-isothiocyanate
Analyse Crystal structure of human GSTA1-1 bound to the glutathione adduct of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7BIB
- Type
- protein
- Length
- 429 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, 1.11.1.-, 5.3.3.-
- UniProt
- P08263
- Ligands
- TZ8
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 212 | 56% helix, 8% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 217 | 59% helix, 8% strand | P08263 |
Ligands and binding sites
- TZ8 · (2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.83 | 0.84 | 95 | TZ8 |
| 2 | 127 | 0.42 | 0.76 | 18 | empty |
| 3 | 70 | 0.31 | 0.74 | 16 | empty |
| 4 | 50 | 0.27 | 0.75 | 14 | empty |
| 5 | 52 | 0.25 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1564 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 7BIB · Crystal structure of human GSTA1-1 bound to the glutathione adduct of hexyl-isothiocyanate · 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 P08263
- Elsewhere: RCSB PDB 7BIB · PDBe 7BIB · UniProt P08263
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