Research workbench
Studies on ligand binding and enzyme inhibition of plasmodium falciparum glutathione S-transferase
Analyse Studies on ligand binding and enzyme inhibition of plasmodium falciparum… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2AAW
- Type
- protein
- Length
- 416 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase
- EC
- 2.5.1.18
- Ligands
- GTX, DTL
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase (EC 2.5.1.18) | protein | 205 | 57% helix, 9% strand | — |
| C | Glutathione S-transferase (EC 2.5.1.18) | protein | 211 | 52% helix, 9% strand | — |
Ligands and binding sites
- GTX · S-hexylglutathione · ligand · 2 copies · chains A, C
- DTL · L-treitol · ligand · chains C
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · 2 copies · chains A, C
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 | 860 | 0.77 | 0.80 | 84 | GTX, P33 |
| 2 | 103 | 0.44 | 0.78 | 18 | empty |
| 3 | 74 | 0.42 | 0.79 | 13 | empty |
| 4 | 53 | 0.28 | 0.75 | 11 | empty |
| 5 | 54 | 0.24 | 0.72 | 15 | empty |
Interfaces
1 interface between chains.
- A–C · 1594 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 2AAW · Studies on ligand binding and enzyme inhibition of Plasmodium falciparum glutathione… · 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 2AAW · PDBe 2AAW
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