MolNFT v1 · #54949 · protein
Crystal structure of E167A mutant of the box pathway encoded aldh from burkholderia xenovorans LB400
2Y51 · Aldehyde dehydrogenase (box pathway): “Crystal structure of E167A mutant of the box pathway encoded aldh from burkholderia xenovorans LB400”. X-ray diffraction, 13 pockets (best druggability 0.82). MolNFT v1 #54949 on GenesisL1: 3D…
- PDB
- 2Y51
- Type
- protein
- Length
- 1,057 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase (box pathway)
- UniProt
- Q13WK4
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde dehydrogenase (box pathway) | protein | 529 | 39% helix, 21% strand | Q13WK4 |
| B | Aldehyde dehydrogenase (box pathway) | protein | 528 | 39% helix, 22% strand | Q13WK4 |
Ligands and binding sites
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1174 | 0.82 | 0.83 | 75 | GOL |
| 2 | 128 | 0.58 | 0.84 | 28 | GOL |
| 3 | 342 | 0.58 | 0.76 | 49 | empty |
| 4 | 137 | 0.58 | 0.83 | 28 | GOL |
| 5 | 291 | 0.54 | 0.75 | 44 | empty |
Interfaces
1 interface between chains.
- A–B · 2921 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 2Y51 · Crystal structure of E167A mutant of the box pathway encoded ALDH from Burkholderia… · 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 Q13WK4
- Elsewhere: RCSB PDB 2Y51 · PDBe 2Y51 · UniProt Q13WK4
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