Research workbench
Crystal structure of HGSTA1-1 complexed with gsh and mpd in each subunit
Analyse Crystal structure of HGSTA1-1 complexed with gsh and mpd in each subunit in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6ATO
- 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
- GSH
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 7% 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 | 60% helix, 7% strand | P08263 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 612 | 0.81 | 0.86 | 61 | GSH, MPD |
| 2 | 513 | 0.78 | 0.85 | 50 | GSH, MPD |
| 3 | 125 | 0.42 | 0.76 | 20 | MPD |
| 4 | 87 | 0.35 | 0.75 | 15 | empty |
| 5 | 54 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1539 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6ATO · Crystal structure of hGSTA1-1 complexed with GSH and MPD in each subunit · 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 6ATO · PDBe 6ATO · UniProt P08263
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