MolNFT v1 · #151491 · protein
Crystal structure of glutathione transferase omega 3S from trametes versicolor in complex with the glutathione adduct of phenethyl- isothiocyanate
6HPE: “Crystal structure of glutathione transferase omega 3S from trametes versicolor in complex with the…”. X-ray diffraction, 2 ligands (GVX, CA), 3 pockets (best druggability 0.81). MolNFT v1 #151491 on GenesisL1: 3D structure, binding…
- PDB
- 6HPE
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione transferase omega 3S
- Ligands
- GVX, CA
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione transferase omega 3S | protein | 241 | 54% helix, 8% strand | — |
Ligands and binding sites
- GVX · L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.81 | 0.82 | 101 | GVX |
| 2 | 171 | 0.52 | 0.78 | 21 | PEG, PG4 |
| 3 | 194 | 0.52 | 0.77 | 21 | PEG |
Interfaces
1 interface between chains.
- A–B · 1051 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6HPE · Crystal structure of glutathione transferase Omega 3S from Trametes versicolor 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 6HPE · PDBe 6HPE
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