MolNFT v1 · #146837 · protein
Glutathione reductase from streptococcus pneumoniae
6DU7: “Glutathione reductase from streptococcus pneumoniae”. X-ray diffraction, 2 ligands (FAD, SCN), 20 pockets (best druggability 0.87). MolNFT v1 #146837 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6DU7
- Type
- protein
- Length
- 3,581 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione reductase
- EC
- 1.8.1.7
- UniProt
- A0A0U0ARX4
- Ligands
- FAD, SCN
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, F, G | Glutathione reductase (EC 1.8.1.7) | protein | 448 | 36% helix, 26% strand | A0A0U0ARX4 |
| E | Glutathione reductase (EC 1.8.1.7) | protein | 447 | 36% helix, 26% strand | A0A0U0ARX4 |
| H | Glutathione reductase (EC 1.8.1.7) | protein | 446 | 36% helix, 26% strand | A0A0U0ARX4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 8 copies · chains A, F, B, C, D, E, G, H
- SCN · Thiocyanate ion · ion · 2 copies · chains B, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.87 | 0.89 | 119 | FAD |
| 2 | 872 | 0.87 | 0.89 | 109 | FAD |
| 3 | 789 | 0.86 | 0.89 | 104 | FAD |
| 4 | 1096 | 0.86 | 0.87 | 124 | FAD |
| 5 | 955 | 0.86 | 0.87 | 115 | FAD |
Interfaces
7 interfaces between chains.
- D–E · 3680 Ų buried · 38 hydrogen bonds · protein-protein
- A–F · 3656 Ų buried · 35 hydrogen bonds · protein-protein
- G–H · 3642 Ų buried · 42 hydrogen bonds · protein-protein
- B–C · 3625 Ų buried · 36 hydrogen bonds · protein-protein
- B–D · 1430 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 6DU7 · Glutathione reductase from Streptococcus pneumoniae · 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 A0A0U0ARX4
- Elsewhere: RCSB PDB 6DU7 · PDBe 6DU7 · UniProt A0A0U0ARX4
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