Crystal structure of betaine aldehyde dehydrogenase from pseudomonas aeruginosa in complex with NADH

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 21% strand (DSSP).

Ligands and binding sites

• TXE · [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate · ligand · 2 copies · chains A, B
• K · Potassium ion · metal · 6 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 35 copies · chains A, B
• GOL · Glycerol · additive · 16 copies · chains A, B
• PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · 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, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1200 Ų buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 4CAZ · CRYSTAL STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE FROM Pseudomonas aeruginosa IN… · the same entry in another collection · chain A against A, 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 B 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 4CAZ · PDBe 4CAZ · UniProt Q9HTJ1