MolNFT v1 · #124414 · protein
Crystallographic structure of the tau class glutathione S-transferase migstu in complex with S-hexyl-glutathione
5KEJ: “Crystallographic structure of the tau class glutathione S-transferase migstu in complex with…”. X-ray diffraction, 1 ligand (GTX), 5 pockets (best druggability 0.77). MolNFT v1 #124414 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5KEJ
- Type
- protein
- Length
- 444 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tau class glutathione S-transferase
- EC
- 2.5.1.18
- Ligands
- GTX
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tau class glutathione S-transferase (EC 2.5.1.18) | protein | 222 | 55% helix, 9% strand | — |
Ligands and binding sites
- GTX · S-hexylglutathione · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 6 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1143 | 0.77 | 0.79 | 92 | GTX, PEG |
| 2 | 234 | 0.56 | 0.78 | 39 | PEG |
| 3 | 133 | 0.46 | 0.77 | 19 | PEG |
| 4 | 74 | 0.40 | 0.79 | 25 | PEG |
| 5 | 80 | 0.33 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1149 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5KEJ · Crystallographic structure of the Tau class glutathione S-transferase MiGSTU in complex… · 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
- Elsewhere: RCSB PDB 5KEJ · PDBe 5KEJ
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