Crystal structure of human type 3 3ALPHA-hydroxysteroid dehydrogenase in complex with NADP(H), citrate and acetate molecules

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains B
• ACT · Acetate ion · additive · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
• CIT · Citric acid · additive · chains A
• BME · Beta-mercaptoethanol · additive · chains A, B

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

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1285 Ų buried · 14 hydrogen bonds · protein-protein

Compared structures

• 1XJB · Crystal structure of human type 3 3alpha-hydroxysteroid dehydrogenase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P52895 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C2 (P52895) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P52895
• Elsewhere: RCSB PDB 1XJB · PDBe 1XJB · UniProt P52895