MolNFT v1 · #69772 · protein
Crystal structure analysis of W21A mutant of human GSTA1-1 in complex with S-hexylglutathione
3L0H · Glutathione S-transferase A1: “Crystal structure analysis of W21A mutant of human GSTA1-1 in complex with S-hexylglutathione”. X-ray diffraction, 1 ligand (GTX), 8 pockets (best druggability 0.86). MolNFT v1 #69772 on GenesisL1: 3D…
- PDB
- 3L0H
- 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
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 221 | 58% helix, 7% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 219 | 61% 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1138 | 0.86 | 0.86 | 103 | GTX |
| 2 | 59 | 0.71 | 0.97 | 16 | empty |
| 3 | 51 | 0.68 | 0.97 | 16 | empty |
| 4 | 142 | 0.43 | 0.75 | 22 | empty |
| 5 | 121 | 0.39 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1564 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3L0H · Crystal Structure Analysis of W21A mutant of human GSTA1-1 in complex with… · 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 3L0H · PDBe 3L0H · UniProt P08263
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