MolNFT v1 · #162396 · protein
Crystal structure of oxidized aquifex aeolicus NADH-quinone oxidoreductase subunits nuoe and nuof S96M
6R7P · NADH-quinone oxidoreductase subunit E: “Crystal structure of oxidized aquifex aeolicus NADH-quinone oxidoreductase subunits nuoe and nuof S96M”. X-ray diffraction, 6 ligands (FES, SF4, FMN), 11 pockets (best druggability 0.75).…
- PDB
- 6R7P
- Type
- protein
- Length
- 1,146 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADH-quinone oxidoreductase subunit E; NADH-quinone oxidoreductase subunit F
- EC
- 7.1.1.-
- UniProt
- O66842, O66841
- Ligands
- FES, SF4, FMN, NA, CL, SO4
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADH-quinone oxidoreductase subunit E (EC 7.1.1.-) | protein | 157 | 51% helix, 13% strand | O66842 |
| B | NADH-quinone oxidoreductase subunit F (EC 7.1.1.-) | protein | 417 | 47% helix, 15% strand | O66841 |
| C | NADH-quinone oxidoreductase subunit E (EC 7.1.1.-) | protein | 155 | 51% helix, 14% strand | O66842 |
| D | NADH-quinone oxidoreductase subunit F (EC 7.1.1.-) | protein | 417 | 46% helix, 16% strand | O66841 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A, B, C, D
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains B, D
- FMN · Flavin mononucleotide · ligand · 2 copies · chains B, D
- NA · Sodium ion · metal · 2 copies · chains B, D
- CL · Chloride ion · ion · 3 copies · chains B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.75 | 0.84 | 57 | SO4 |
| 2 | 485 | 0.74 | 0.83 | 42 | FMN |
| 3 | 520 | 0.72 | 0.81 | 50 | FMN |
| 4 | 170 | 0.60 | 0.83 | 32 | empty |
| 5 | 140 | 0.58 | 0.84 | 27 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2144 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 2121 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 371 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 360 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6R7P · Crystal structure of oxidized Aquifex aeolicus NADH-qui oxidoreductase subunits NuoE and… · the same entry in another collection · chain D against D, TM-score 1.00
- O66841 · AlphaFold monomer V2.0 prediction for NADH-quinone oxidoreductase subunit F (O66841) · a predicted model of the same protein · chain B against A, TM-score 1.00
- O66842 · AlphaFold monomer V2.0 prediction for NADH-quinone oxidoreductase subunit E (O66842) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 O66842
- Every structure of UniProt O66841
- Elsewhere: RCSB PDB 6R7P · PDBe 6R7P · UniProt O66842 · UniProt O66841
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