MolNFT v1 · #174019 · protein
Crystal structure of human GSTA1-1 bound to allyl-isothiocyanate
7BIC · Glutathione S-transferase A1: “Crystal structure of human GSTA1-1 bound to allyl-isothiocyanate”. X-ray diffraction, 1 ligand (9AI), 12 pockets (best druggability 0.84). MolNFT v1 #174019 on GenesisL1: 3D structure, binding sites…
- PDB
- 7BIC
- Type
- protein
- Length
- 821 residues
- Chains
- 4
- 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
- 9AI
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 56% 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 | 201 | 58% helix, 9% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 210 | 55% helix, 9% strand | P08263 |
| C | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 203 | 54% helix, 8% strand | P08263 |
| D | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 207 | 56% helix, 8% strand | P08263 |
Ligands and binding sites
- 9AI · N-prop-2-en-1-ylthioformamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 959 | 0.84 | 0.85 | 91 | empty |
| 2 | 1068 | 0.82 | 0.83 | 98 | empty |
| 3 | 599 | 0.67 | 0.77 | 38 | empty |
| 4 | 132 | 0.40 | 0.74 | 20 | empty |
| 5 | 115 | 0.38 | 0.74 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1569 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1537 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 385 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7BIC · Crystal structure of human GSTA1-1 bound to allyl-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 7BIC · PDBe 7BIC · UniProt P08263
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.