MolNFT v1 · #107926 · protein
Molecular genetic and crystal structural analysis of 1-(4- hydroxyphenyl)-ethanol dehydrogenase from aromatoleum aromaticum EBN1
4URE · Cyclohexanol dehydrogenase: “Molecular genetic and crystal structural analysis of 1-(4- hydroxyphenyl)-ethanol dehydrogenase from…”. X-ray diffraction, 3 ligands (1PS, MG, SO4), 5 pockets (best druggability 0.73). MolNFT v1 #107926…
- PDB
- 4URE
- 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, MG, SO4
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cyclohexanol dehydrogenase (EC 1.1.1.311) | protein | 248 | 51% helix, 14% strand | Q5P8S7 |
Ligands and binding sites
- 1PS · 3-pyridinium-1-ylpropane-1-sulfonate · ligand · chains B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 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 | 0.73 | 0.83 | 53 | SO4 |
| 2 | 483 | 0.73 | 0.82 | 55 | SO4, 1PS, ACT |
| 3 | 222 | 0.56 | 0.79 | 25 | empty |
| 4 | 75 | 0.33 | 0.75 | 19 | empty |
| 5 | 66 | 0.28 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1607 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4URE · 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 4URE · PDBe 4URE · UniProt Q5P8S7
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