MolNFT v1 · #183010 · protein
Glutathione-S-transferase glig in complex with reduced glutathione
7NC5 · Glutathione S-transferase glig: “Glutathione-S-transferase glig in complex with reduced glutathione”. X-ray diffraction, 1 ligand (GSH), 17 pockets (best druggability 0.80). MolNFT v1 #183010 on GenesisL1: 3D structure, binding…
- PDB
- 7NC5
- Type
- protein
- Length
- 1,428 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase glig
- UniProt
- B0Y813
- Ligands
- GSH
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase glig | protein | 239 | 50% helix, 9% strand | B0Y813 |
| B, F | Glutathione S-transferase glig | protein | 237 | 51% helix, 9% strand | B0Y813 |
| C | Glutathione S-transferase glig | protein | 239 | 50% helix, 9% strand | B0Y813 |
| D, E | Glutathione S-transferase glig | protein | 238 | 50% helix, 9% strand | B0Y813 |
Ligands and binding sites
- GSH · Glutathione · ligand · 6 copies · chains A, B, C, D, E, F
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B, C, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 964 | 0.80 | 0.82 | 87 | empty |
| 2 | 1025 | 0.79 | 0.80 | 76 | GSH |
| 3 | 454 | 0.74 | 0.83 | 46 | GSH |
| 4 | 456 | 0.74 | 0.83 | 46 | GSH |
| 5 | 474 | 0.73 | 0.82 | 50 | GSH |
Interfaces
5 interfaces between chains.
- E–F · 2245 Ų buried · 45 hydrogen bonds · protein-protein
- C–D · 2236 Ų buried · 41 hydrogen bonds · protein-protein
- A–B · 2217 Ų buried · 42 hydrogen bonds · protein-protein
- A–C · 592 Ų buried · 7 hydrogen bonds · protein-protein
- D–E · 506 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7NC5 · Glutathione-S-transferase GliG in complex with reduced 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
- Every structure of UniProt B0Y813
- Elsewhere: RCSB PDB 7NC5 · PDBe 7NC5 · UniProt B0Y813
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