Research workbench
Crystal structure of glutathione transferase pi Y108V mutant in complex with the glutathione conjugate of ethacrynic acid
Analyse Crystal structure of glutathione transferase pi Y108V mutant in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HJO
- 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, EAA, CA, CO3
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 209 | 61% helix, 8% strand | P09211 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- EAA · Ethacrynic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 6 copies · chains A, B
- CO3 · Carbonate ion · ion · 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 | 705 | 0.71 | 0.78 | 79 | GSH, EAA |
| 2 | 101 | 0.36 | 0.74 | 20 | empty |
| 3 | 87 | 0.35 | 0.74 | 17 | empty |
| 4 | 53 | 0.34 | 0.78 | 18 | empty |
| 5 | 72 | 0.33 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1333 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3HJO · Crystal Structure of Glutathione Transferase Pi Y108V Mutant 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 3HJO · PDBe 3HJO · UniProt P09211
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