MolNFT v1 · #148895 · protein
Structure and function of aldehyde dehydrogenase from thermus thermophilus: an enzyme with an evolutionarily-distinct C-terminal arm (recombinant full-length protein in complex with propanal)
6FK3: “Structure and function of aldehyde dehydrogenase from thermus thermophilus: an enzyme with an…”. X-ray diffraction, 1 ligand (SO4), 12 pockets (best druggability 0.78). MolNFT v1 #148895 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6FK3
- Type
- protein
- Length
- 1,060 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase
- EC
- 1.2.1.3
- UniProt
- Q72KD3
- Ligands
- SO4
- Pockets
- 12 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 530 | 39% helix, 20% strand | Q72KD3 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B
- PPI · Propanoic acid · additive · 2 copies · chains A, B
- MPO · 3[N-morpholino]propane sulfonic acid · additive · chains B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 481 | 0.78 | 0.85 | 83 | PPI, SO4 |
| 2 | 505 | 0.75 | 0.83 | 76 | PEG, PPI |
| 3 | 398 | 0.75 | 0.85 | 61 | SO4 |
| 4 | 337 | 0.56 | 0.75 | 43 | PEG |
| 5 | 225 | 0.55 | 0.78 | 22 | PEG |
Interfaces
1 interface between chains.
- A–B · 3683 Ų buried · 54 hydrogen bonds · protein-protein
Compared structures
- 6FK3 · Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme… · 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 Q72KD3
- Elsewhere: RCSB PDB 6FK3 · PDBe 6FK3 · UniProt Q72KD3
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