MolNFT v1 · #176081 · protein
Crystal structure of drosophila melanogaster noppera-bo, glutathione S-transferase epsilon 14 (DMGSTE14), in TDP013-, and gsh-bound form
7DAY · Glutathione S-transferase E14: “Crystal structure of drosophila melanogaster noppera-bo, glutathione S-transferase epsilon 14 (DMGSTE14), in…”. X-ray diffraction, 2 ligands (H1X, GSH), 5 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 7DAY
- Type
- protein
- Length
- 446 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
- H1X, GSH
- Pockets
- 5 · best druggability 0.81
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 | 226 | 62% helix, 8% strand | Q7JYX0 |
| B | Glutathione S-transferase E14 (EC 2.5.1.18) | protein | 220 | 61% helix, 8% strand | Q7JYX0 |
Ligands and binding sites
- H1X · 2-[(5-tert-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid · ligand · 3 copies · chains A, B
- GSH · Glutathione · ligand · 2 copies · chains A, B
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains 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 | 1178 | 0.81 | 0.83 | 84 | H1X, GSH |
| 2 | 54 | 0.44 | 0.83 | 18 | H1X |
| 3 | 105 | 0.44 | 0.78 | 19 | empty |
| 4 | 157 | 0.43 | 0.75 | 20 | empty |
| 5 | 70 | 0.32 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1370 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 7DAY · 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 7DAY · PDBe 7DAY · UniProt Q7JYX0
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