MolNFT v1 · #102230 · protein
Triclinic NAGST1
4OFM · Glutathione S-transferase-1: “Triclinic NAGST1”. X-ray diffraction, 1 ligand (GSH), 8 pockets (best druggability 0.80). MolNFT v1 #102230 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4OFM
- Type
- protein
- Length
- 823 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase-1
- UniProt
- D3U1A5
- Ligands
- GSH
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase-1 | protein | 205 | 59% helix, 9% strand | D3U1A5 |
| B, C, D | Glutathione S-transferase-1 | protein | 206 | 59% helix, 9% strand | D3U1A5 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1173 | 0.80 | 0.81 | 87 | GSH |
| 2 | 1161 | 0.80 | 0.81 | 93 | GSH |
| 3 | 311 | 0.57 | 0.76 | 40 | empty |
| 4 | 98 | 0.39 | 0.76 | 21 | empty |
| 5 | 136 | 0.39 | 0.74 | 23 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1390 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1317 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 366 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4OFM · Triclinic NaGST1 · 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 D3U1A5
- Elsewhere: RCSB PDB 4OFM · PDBe 4OFM · UniProt D3U1A5
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