MolNFT v1 · #148426 · protein
Crystal structure of glutathione transferase omega 3S from trametes versicolor in complex with 2,3,4-trihydroxybenzophenone
6F69: “Crystal structure of glutathione transferase omega 3S from trametes versicolor in complex with…”. X-ray diffraction, 2 ligands (CUH, CA), 5 pockets (best druggability 0.82). MolNFT v1 #148426 on GenesisL1: 3D structure, binding…
- PDB
- 6F69
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione transferase
- Ligands
- CUH, CA
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione transferase | protein | 241 | 54% helix, 8% strand | — |
Ligands and binding sites
- CUH · 2,3,4-Trihydroxybenzophenone · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains B
- ACT · Acetate ion · additive · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1017 | 0.82 | 0.83 | 83 | CUH, ACT |
| 2 | 197 | 0.52 | 0.77 | 21 | empty |
| 3 | 187 | 0.52 | 0.78 | 21 | empty |
| 4 | 102 | 0.37 | 0.75 | 23 | empty |
| 5 | 51 | 0.31 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1038 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6F69 · 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 6F69 · PDBe 6F69
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