MolNFT v1 · #24343 · protein
Rational design of a novel enzyme - efficient thioester hydrolysis enabled by the incorporation of a single his residue into human glutathione transferase A1-1
1USB · Glutathione S-transferase A1: “Rational design of a novel enzyme - efficient thioester hydrolysis enabled by the incorporation of a single…”. X-ray diffraction, 3 ligands (GSH, K, CL), 7 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 1USB
- Type
- protein
- Length
- 437 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
- GSH, K, CL
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 219 | 57% helix, 7% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 218 | 58% helix, 7% strand | P08263 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1197 | 0.82 | 0.83 | 108 | GSH |
| 2 | 136 | 0.44 | 0.76 | 24 | empty |
| 3 | 122 | 0.40 | 0.75 | 19 | empty |
| 4 | 52 | 0.35 | 0.78 | 12 | empty |
| 5 | 52 | 0.30 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1539 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 1USB · Rational design of a novel enzyme - efficient thioester hydrolysis enabled by the… · 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 B 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 1USB · PDBe 1USB · UniProt P08263
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