Crystallographic structure of betaine aldehyde dehydrogenase mutant C286A from pseudomonas aeruginosa in complex with NADPH

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 22% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
• TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · chains C
• K · Potassium ion · metal · 8 copies · chains A, B, C, D
• GOL · Glycerol · additive · 23 copies · chains A, B, C, D
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, C
• PG4 · Tetraethylene glycol · additive · chains A

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

Pockets

11 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 3541 Ų buried · 52 hydrogen bonds · protein-protein
• C–D · 3481 Ų buried · 53 hydrogen bonds · protein-protein
• A–D · 1146 Ų buried · 13 hydrogen bonds · protein-protein
• B–C · 1145 Ų buried · 12 hydrogen bonds · protein-protein
• B–D · 817 Ų buried · 14 hydrogen bonds · protein-protein

Compared structures

• 3ZQA · Crystallographic structure of betaine aldehyde dehydrogenase mutant C286A from… · 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 C 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 3ZQA · PDBe 3ZQA · UniProt Q9HTJ1