MolNFT v1 · #183665 · protein
Respiratory complex I from escherichia COLI - conformation 2
7NYU · NADH-quinone oxidoreductase subunit a: “Respiratory complex I from escherichia COLI - conformation 2”. Electron microscopy, 4 ligands (SF4, FES, FMN), 20 pockets (best druggability 0.84). MolNFT v1 #183665 on GenesisL1: 3D…
- PDB
- 7NYU
- Type
- protein
- Length
- 4,618 residues
- Chains
- 13
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADH-quinone oxidoreductase subunit a; NADH-quinone oxidoreductase subunit B…
- EC
- 7.1.1.-, 7.1.1.2, 1.6.5.11, 1.6.5.3, 1.6.99.5
- UniProt
- P0AFC3, P0AFC7, P33599, P0AFD1, P31979, P33602, P0AFD4, P0AFD6, P0AFE0, P0AFE4, A0A1V3W1N5, P0AFE8, P0AFF0
- Ligands
- SF4, FES, FMN, CA
- Pockets
- 20 · best druggability 0.84
Structure
electron microscopy · 13 distinct chains · 52% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADH-quinone oxidoreductase subunit a (EC 7.1.1.-) | protein | 92 | 71% helix, 0% strand | P0AFC3 |
| B | NADH-quinone oxidoreductase subunit B (EC 7.1.1.-) | protein | 159 | 38% helix, 11% strand | P0AFC7 |
| D | NADH-quinone oxidoreductase subunit C/D (EC 7.1.1.2) | protein | 588 | 39% helix, 15% strand | P33599 |
| E | NADH-quinone oxidoreductase subunit E (EC 7.1.1.2) | protein | 156 | 51% helix, 12% strand | P0AFD1 |
| F | NADH-quinone oxidoreductase subunit F (EC 7.1.1.2) | protein | 441 | 42% helix, 13% strand | P31979 |
| G | NADH-quinone oxidoreductase subunit G (EC 7.1.1.2) | protein | 907 | 31% helix, 19% strand | P33602 |
| H | NADH-quinone oxidoreductase subunit H (EC 7.1.1.-) | protein | 270 | 64% helix, 0% strand | P0AFD4 |
| I | NADH-quinone oxidoreductase subunit I (EC 7.1.1.2) | protein | 158 | 16% helix, 20% strand | P0AFD6 |
| J | NADH-quinone oxidoreductase subunit J (EC 7.1.1.-) | protein | 164 | 74% helix, 1% strand | P0AFE0 |
| K | NADH-quinone oxidoreductase subunit K (EC 7.1.1.-) | protein | 100 | 74% helix, 2% strand | P0AFE4 |
| L | NADH-quinone oxidoreductase subunit L (EC 1.6.5.11, 1.6.5.3, 1.6.99.5) | protein | 612 | 71% helix, 4% strand | A0A1V3W1N5 |
| M | NADH-quinone oxidoreductase subunit M (EC 7.1.1.-) | protein | 504 | 70% helix, 2% strand | P0AFE8 |
| N | NADH-quinone oxidoreductase subunit N (EC 7.1.1.-) | protein | 467 | 73% helix, 1% strand | P0AFF0 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 7 copies · chains B, D, F, G, I
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains E, G
- FMN · Flavin mononucleotide · ligand · chains F
- CA · Calcium ion · metal · chains G
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 | 1104 | 0.84 | 0.85 | 80 | empty |
| 2 | 173 | 0.82 | 0.97 | 31 | empty |
| 3 | 698 | 0.81 | 0.84 | 77 | empty |
| 4 | 1186 | 0.80 | 0.82 | 111 | empty |
| 5 | 676 | 0.80 | 0.83 | 59 | empty |
Interfaces
30 interfaces between chains.
- J–K · 3160 Ų buried · 11 hydrogen bonds · protein-protein
- L–M · 2323 Ų buried · 13 hydrogen bonds · protein-protein
- B–I · 1984 Ų buried · 28 hydrogen bonds · protein-protein
- E–F · 1964 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 1940 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 covalent, 3 modified (covalent ligand, oxidation).
Compared structures
- 7NYU · Respiratory complex I from Escherichia coli - conformation 2 · the same entry in another collection · chain J against J, 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 P0AFC3
- Every structure of UniProt P0AFC7
- Every structure of UniProt P33599
- Every structure of UniProt P0AFD1
- Every structure of UniProt P31979
- Every structure of UniProt P33602
- Every structure of UniProt P0AFD4
- Every structure of UniProt P0AFD6
- Every structure of UniProt P0AFE0
- Every structure of UniProt P0AFE4
- Every structure of UniProt A0A1V3W1N5
- Every structure of UniProt P0AFE8
- Every structure of UniProt P0AFF0
- Elsewhere: RCSB PDB 7NYU · PDBe 7NYU · UniProt P0AFC3 · UniProt P0AFC7 · UniProt P33599 · UniProt P0AFD1 · UniProt P31979 · UniProt P33602 · UniProt P0AFD4 · UniProt P0AFD6 · UniProt P0AFE0 · UniProt P0AFE4 · UniProt A0A1V3W1N5 · UniProt P0AFE8 · UniProt P0AFF0
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