MolNFT v1 · #97519 · protein
Crystal structure of a glutathione transferase family member from shigella flexneri, target efi-507258, bound gsh, tev-his-tag linker in active site
4KGI · Glutathione S-transferase: “Crystal structure of a glutathione transferase family member from shigella flexneri, target efi-507258, bound…”. X-ray diffraction, 1 ligand (GSH), 9 pockets (best druggability 0.80). MolNFT v1 #97519 on…
- PDB
- 4KGI
- Type
- protein
- Length
- 812 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase
- EC
- 2.5.1.18
- UniProt
- E3Y3H4
- Ligands
- GSH
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase (EC 2.5.1.18) | protein | 200 | 54% helix, 10% strand | E3Y3H4 |
| C, D | Glutathione S-transferase (EC 2.5.1.18) | protein | 206 | 53% helix, 11% strand | E3Y3H4 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 923 | 0.80 | 0.82 | 92 | GSH |
| 2 | 1097 | 0.80 | 0.81 | 90 | GSH |
| 3 | 170 | 0.45 | 0.75 | 34 | empty |
| 4 | 147 | 0.43 | 0.75 | 36 | empty |
| 5 | 157 | 0.43 | 0.74 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1711 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1657 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 422 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4KGI · Crystal structure of a glutathione transferase family member from Shigella flexneri… · 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 E3Y3H4
- Elsewhere: RCSB PDB 4KGI · PDBe 4KGI · UniProt E3Y3H4
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