MolNFT v1 · #176087 · protein
Crystal structure of drosophila melanogaster noppera-bo, glutathione S-transferase epsilon 14 (DMGSTE14), in TDP012- and glutathione-bound form
7DB4 · Glutathione S-transferase E14: “Crystal structure of drosophila melanogaster noppera-bo, glutathione S-transferase epsilon 14 (DMGSTE14), in…”. X-ray diffraction, 2 ligands (H2C, GSH), 4 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 7DB4
- Type
- protein
- Length
- 444 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase E14
- EC
- 2.5.1.18
- UniProt
- Q7JYX0
- Ligands
- H2C, GSH
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase E14 (EC 2.5.1.18) | protein | 225 | 62% helix, 8% strand | Q7JYX0 |
| B | Glutathione S-transferase E14 (EC 2.5.1.18) | protein | 219 | 61% helix, 8% strand | Q7JYX0 |
Ligands and binding sites
- H2C · 1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene) thieno[3,2-c][1,2]thiazin-4-one · ligand · 2 copies · chains A, B
- GSH · Glutathione · ligand · 2 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 | 1191 | 0.80 | 0.81 | 76 | H2C, GSH |
| 2 | 129 | 0.45 | 0.77 | 23 | empty |
| 3 | 104 | 0.43 | 0.78 | 20 | empty |
| 4 | 57 | 0.27 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1433 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7DB4 · Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7JYX0 · AlphaFold monomer V2.0 prediction for glutathione S-transferase E14 (Q7JYX0) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q7JYX0
- Elsewhere: RCSB PDB 7DB4 · PDBe 7DB4 · UniProt Q7JYX0
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