Research workbench
Human glutathione S-transferase P1-1 in complex with ethacrynic acid
Analyse Human glutathione S-transferase P1-1 in complex with ethacrynic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2GSS
- Type
- protein
- Length
- 416 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase P1-1
- EC
- 2.5.1.18
- UniProt
- P09211
- Ligands
- EAA, SO4
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase P1-1 (EC 2.5.1.18) | protein | 208 | 61% helix, 9% strand | P09211 |
Ligands and binding sites
- EAA · Ethacrynic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 628 | 0.71 | 0.79 | 89 | SO4, EAA |
| 2 | 91 | 0.38 | 0.76 | 18 | empty |
| 3 | 87 | 0.37 | 0.75 | 17 | empty |
| 4 | 62 | 0.30 | 0.75 | 17 | MES |
Interfaces
1 interface between chains.
- A–B · 1269 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 2GSS · Human glutathione S-transferase P1-1 in complex with ethacrynic acid · 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 2GSS · PDBe 2GSS · UniProt P09211
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