MolNFT v1 · #183028 · protein
Glutathione-S-transferase glig mutant S83A
7NCN · Glutathione S-transferase glig: “Glutathione-S-transferase glig mutant S83A”. X-ray diffraction, 16 pockets (best druggability 0.80). MolNFT v1 #183028 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7NCN
- 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
- Pockets
- 16 · best druggability 0.80
Structure
x-ray diffraction · 5 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 | Glutathione S-transferase glig | protein | 238 | 50% helix, 9% strand | B0Y813 |
| C, E | Glutathione S-transferase glig | protein | 239 | 50% helix, 9% strand | B0Y813 |
| D | Glutathione S-transferase glig | protein | 237 | 50% helix, 9% strand | B0Y813 |
| F | Glutathione S-transferase glig | protein | 236 | 51% helix, 9% strand | B0Y813 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1001 | 0.80 | 0.82 | 84 | empty |
| 2 | 1031 | 0.78 | 0.80 | 75 | empty |
| 3 | 1040 | 0.77 | 0.79 | 77 | empty |
| 4 | 501 | 0.75 | 0.83 | 51 | empty |
| 5 | 453 | 0.74 | 0.83 | 48 | empty |
Interfaces
5 interfaces between chains.
- E–F · 2243 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 2239 Ų buried · 43 hydrogen bonds · protein-protein
- A–B · 2212 Ų buried · 39 hydrogen bonds · protein-protein
- A–C · 569 Ų buried · 8 hydrogen bonds · protein-protein
- D–E · 493 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7NCN · Glutathione-S-transferase GliG mutant S83A · 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 7NCN · PDBe 7NCN · UniProt B0Y813
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