ALDH1A2 liganded with NAD and (3-ethoxythiophen-2-YL){4-[4-nitro-3- (pyrrolidin-1-YL)PHENYL]PIPERAZIN-1-YL}METHANONE (compound 6-118)

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).

Ligands and binding sites

• NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
• CQY · (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl) phenyl]piperazin-1-yl}methanone · ligand · 4 copies · chains A, C, B, D

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

Pockets

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

Interfaces

6 interfaces between chains.

• B–D · 2794 Ų buried · 53 hydrogen bonds · protein-protein
• A–C · 2767 Ų buried · 48 hydrogen bonds · protein-protein
• A–B · 1582 Ų buried · 33 hydrogen bonds · protein-protein
• C–D · 1558 Ų buried · 32 hydrogen bonds · protein-protein
• A–D · 989 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 6B5G · ALDH1A2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl… · the same entry in another collection · chain D against D, TM-score 1.00
• O94788 · AlphaFold monomer V2.0 prediction for retinal dehydrogenase 2 (O94788) · 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 O94788
• Elsewhere: RCSB PDB 6B5G · PDBe 6B5G · UniProt O94788