MolNFT v2 · #15598 · protein
Mitochondrial 2-enoyl thioester reductase Etr1p/Etr2p heterodimer from Candida tropicalis
1N9G · 2,4-dienoyl-CoA reductase: “Mitochondrial 2-enoyl thioester reductase Etr1p/Etr2p heterodimer from Candida tropicalis”. X-ray diffraction at 1.98, 2 ligands (NAP, SO4), 20 pockets (best druggability 0.79). MolNFT v2 #15598 on…
- PDB
- 1N9G
- Type
- protein
- Length
- 2,184 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.98
- Source
- Candida tropicalis
- Molecule
- 2,4-dienoyl-CoA reductase
- UniProt
- Q8WZM4, Q8WZM3
- Ligands
- NAP, SO4
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · resolution 1.98 · 2 distinct chains · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, F | 2,4-dienoyl-CoA reductase | protein | 364 | 35% helix, 25% strand | Q8WZM4 |
| B, D, E | 2,4-dienoyl-CoA reductase | protein | 364 | 34% helix, 25% strand | Q8WZM3 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains A, C, B, D, E, F
- SO4 · Sulfate ion · ion · 7 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 850 | 0.79 | 0.81 | 82 | SO4, NAP |
| 2 | 926 | 0.78 | 0.80 | 87 | SO4, NAP |
| 3 | 1192 | 0.77 | 0.79 | 110 | SO4, NAP |
| 4 | 884 | 0.77 | 0.80 | 107 | SO4 |
| 5 | 1004 | 0.76 | 0.78 | 105 | SO4 |
Interfaces
7 interfaces between chains.
- E–F · 944 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 934 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 925 Ų buried · 11 hydrogen bonds · protein-protein
- B–E · 485 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 457 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1N9G · Mitochondrial 2-enoyl thioester reductase ETR1P/ETR2P heterodimer from candida tropicalis · the same entry in another collection · chain F against F, TM-score 1.00
- Q8WZM3 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase 1… · a predicted model of the same protein · chain D against A, TM-score 1.00
- Q8WZM4 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase 2… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q8WZM4
- Every structure of UniProt Q8WZM3
- Elsewhere: RCSB PDB 1N9G · PDBe 1N9G · UniProt Q8WZM4 · UniProt Q8WZM3
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