Research workbench
Structure of a bacterial ALDH16 active site mutant C295A complexed with P-nitrophenylacetate
Analyse Structure of a bacterial ALDH16 active site mutant C295A complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MVU
- Type
- protein
- Length
- 1,504 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase
- UniProt
- A0A0Q3EUQ3
- Ligands
- K4V, SO4
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde dehydrogenase | protein | 752 | 42% helix, 20% strand | A0A0Q3EUQ3 |
Ligands and binding sites
- K4V · 4-nitrophenyl acetate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1190 | 0.86 | 0.87 | 110 | SO4 |
| 2 | 673 | 0.77 | 0.83 | 66 | empty |
| 3 | 655 | 0.77 | 0.83 | 66 | empty |
| 4 | 52 | 0.62 | 0.93 | 24 | empty |
| 5 | 56 | 0.62 | 0.93 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2665 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6MVU · Structure of a bacterial ALDH16 active site mutant C295A complexed with… · 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 A0A0Q3EUQ3
- Elsewhere: RCSB PDB 6MVU · PDBe 6MVU · UniProt A0A0Q3EUQ3
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