Betaine aldehyde dehydrogenase from pseudomonas aeruginosa with NAD(P) H-catalytic thiol adduct.

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 22% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
• K · Potassium ion · metal · 8 copies · chains A, B, C, D
• GOL · Glycerol · additive · 16 copies · chains A, B, D, C
• 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 5 copies · chains A, B, D, C
• BME · Beta-mercaptoethanol · additive · 2 copies · chains A, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

16 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 3537 Ų buried · 54 hydrogen bonds · protein-protein
• A–B · 3488 Ų buried · 54 hydrogen bonds · protein-protein
• A–D · 1201 Ų buried · 11 hydrogen bonds · protein-protein
• B–C · 1159 Ų buried · 12 hydrogen bonds · protein-protein
• B–D · 828 Ų buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 covalent (covalent ligand, additive adduct).

Compared structures

• 2WOX · Betaine aldehyde dehydrogenase from Pseudomonas aeruginosa with NAD(P) H-catalytic thiol… · the same entry in another collection · chain D against D, TM-score 1.00
• Q9HTJ1 · AlphaFold monomer V2.0 prediction for NAD/NADP-dependent betaine aldehyde dehydrogenase… · a predicted model of the same protein · 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 Q9HTJ1
• Elsewhere: RCSB PDB 2WOX · PDBe 2WOX · UniProt Q9HTJ1