MolNFT v1 · #186067 · protein
Alcohol dehydrogenase from thauera aromatica complexed with NADH
7QUY · 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase: “Alcohol dehydrogenase from thauera aromatica complexed with NADH”. X-ray diffraction, 3 ligands (NAD, ZN, SO4), 10 pockets (best druggability 0.74). MolNFT v1 #186067 on…
- PDB
- 7QUY
- Type
- protein
- Length
- 1,056 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase
- EC
- 1.1.1.368
- UniProt
- O87871
- Ligands
- NAD, ZN, SO4
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase (EC 1.1.1.368) | protein | 352 | 32% helix, 24% strand | O87871 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 6 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 754 | 0.74 | 0.79 | 78 | NAD |
| 2 | 785 | 0.74 | 0.79 | 75 | NAD |
| 3 | 708 | 0.71 | 0.78 | 72 | NAD |
| 4 | 281 | 0.51 | 0.74 | 42 | empty |
| 5 | 275 | 0.50 | 0.74 | 37 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1858 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 330 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7QUY · Alcohol Dehydrogenase from Thauera aromatica complexed with NADH · the same entry in another collection · chain A against A, TM-score 1.00
- O87871 · AlphaFold monomer V2.0 prediction for 6-hydroxycyclohex-1-ene-1-carbonyl-CoA… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 O87871
- Elsewhere: RCSB PDB 7QUY · PDBe 7QUY · UniProt O87871
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