MolNFT v1 · #93869 · protein
X-ray crystal structure of a ternary complex of double bond reductase from nicotiana tabacum
4HFN · Allyl alcohol dehydrogenase: “X-ray crystal structure of a ternary complex of double bond reductase from nicotiana tabacum”. X-ray diffraction, 2 ligands (NAP, CIY), 3 pockets (best druggability 0.78). MolNFT v1 #93869 on GenesisL1…
- PDB
- 4HFN
- Type
- protein
- Length
- 655 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Allyl alcohol dehydrogenase
- EC
- 1.3.1.74
- UniProt
- Q9SLN8
- Ligands
- NAP, CIY
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Allyl alcohol dehydrogenase (EC 1.3.1.74) | protein | 331 | 32% helix, 30% strand | Q9SLN8 |
| B | Allyl alcohol dehydrogenase (EC 1.3.1.74) | protein | 324 | 31% helix, 30% strand | Q9SLN8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CIY · (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 605 | 0.78 | 0.84 | 60 | NAP, CIY |
| 2 | 615 | 0.74 | 0.80 | 55 | NAP |
| 3 | 109 | 0.42 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1070 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4HFN · X-ray Crystal Structure of a Ternary Complex of Double Bond Reductase from Nicotiana… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9SLN8 · AlphaFold monomer V2.0 prediction for 2-alkenal reductase (NADP(+)-dependent) (Q9SLN8) · a predicted model of the same protein · 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 Q9SLN8
- Elsewhere: RCSB PDB 4HFN · PDBe 4HFN · UniProt Q9SLN8
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