MolNFT v1 · #107927 · protein
Molecular genetic and crystal structural analysis of 1-(4- hydroxyphenyl)-ethanol dehydrogenase from aromatoleum aromaticum EBN1
4URF · Cyclohexanol dehydrogenase: “Molecular genetic and crystal structural analysis of 1-(4- hydroxyphenyl)-ethanol dehydrogenase from…”. X-ray diffraction, 4 ligands (1PS, NAD, BCT), 6 pockets (best druggability 0.71). MolNFT v1 #107927…
- PDB
- 4URF
- Type
- protein
- Length
- 496 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclohexanol dehydrogenase
- EC
- 1.1.1.311
- UniProt
- Q5P8S7
- Ligands
- 1PS, NAD, BCT, MG
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cyclohexanol dehydrogenase (EC 1.1.1.311) | protein | 248 | 51% helix, 15% strand | Q5P8S7 |
Ligands and binding sites
- 1PS · 3-pyridinium-1-ylpropane-1-sulfonate · ligand · 3 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- BCT · Bicarbonate ion · ligand · 2 copies · chains B
- MG · Magnesium ion · metal · 5 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.71 | 0.81 | 39 | NAD, ACT |
| 2 | 467 | 0.70 | 0.80 | 43 | NAD, ACT |
| 3 | 221 | 0.56 | 0.78 | 23 | MG |
| 4 | 59 | 0.37 | 0.79 | 15 | empty |
| 5 | 77 | 0.34 | 0.76 | 19 | BCT |
Interfaces
1 interface between chains.
- A–B · 1622 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 4URF · Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol… · 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 Q5P8S7
- Elsewhere: RCSB PDB 4URF · PDBe 4URF · UniProt Q5P8S7
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