Research workbench
Crystal structure of the glutathione transferase pi enzyme in complex with the bifunctional inhibitor, etharapta
Analyse Crystal structure of the glutathione transferase pi enzyme in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DD3
- Type
- protein
- Length
- 418 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase P
- EC
- 2.5.1.18
- UniProt
- P09211
- Ligands
- GSH, RUC
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase P (EC 2.5.1.18) | protein | 210 | 60% helix, 9% strand | P09211 |
| B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 208 | 61% helix, 9% strand | P09211 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- RUC · (eta6-benzene)ruthenium · ligand · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 656 | 0.72 | 0.79 | 67 | RUC, GSH |
| 2 | 105 | 0.38 | 0.75 | 20 | empty |
| 3 | 96 | 0.37 | 0.75 | 19 | empty |
| 4 | 60 | 0.35 | 0.78 | 18 | empty |
| 5 | 73 | 0.30 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1303 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3DD3 · Crystal Structure of the Glutathione Transferase Pi enzyme in complex with the… · 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 P09211
- Elsewhere: RCSB PDB 3DD3 · PDBe 3DD3 · UniProt P09211
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