MolNFT v1 · #93107 · protein
Crystal structure of GSTE2 ZAN/U variant from anopheles gambiae
4GSN · Glutathione S-transferase E2: “Crystal structure of GSTE2 ZAN/U variant from anopheles gambiae”. X-ray diffraction, 1 ligand (GSH), 13 pockets (best druggability 0.82). MolNFT v1 #93107 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4GSN
- Type
- protein
- Length
- 876 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase E2
- UniProt
- Q9GPL8
- Ligands
- GSH
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 59% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Glutathione S-transferase E2 | protein | 219 | 59% helix, 9% strand | Q9GPL8 |
| B | Glutathione S-transferase E2 | protein | 220 | 58% helix, 9% strand | Q9GPL8 |
| D | Glutathione S-transferase E2 | protein | 218 | 59% helix, 8% strand | Q9GPL8 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, B, C, D
- 1PE · Pentaethylene glycol · additive · chains A
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 358 | 0.82 | 0.91 | 41 | GSH |
| 2 | 686 | 0.81 | 0.85 | 78 | GSH |
| 3 | 487 | 0.80 | 0.87 | 53 | GSH |
| 4 | 439 | 0.79 | 0.87 | 47 | GSH |
| 5 | 130 | 0.52 | 0.80 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1710 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1694 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 542 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4GSN · Crystal Structure of GSTe2 ZAN/U variant from Anopheles gambiae · 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 Q9GPL8
- Elsewhere: RCSB PDB 4GSN · PDBe 4GSN · UniProt Q9GPL8
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