Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5ALPHA-androstan-3,17-dione and (3BETA, 5ALPHA)-3-hydroxyandrostan-17-one

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• 5SD · 5alpha-androstan-3,17-dione · ligand · chains A
• AOX · (3Beta,5alpha)-3-Hydroxyandrostan-17-one · ligand · chains B
• SO4 · Sulfate ion · ion · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
• GOL · Glycerol · 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, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1460 Ų buried · 18 hydrogen bonds · protein-protein

Compared structures

• 4XO6 · Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 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 A against A, TM-score 0.98

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 4XO6 · PDBe 4XO6 · UniProt P52895