Crystal structure of steroid 5-alpha-reductase 2 in complex with finasteride

Structure

x-ray diffraction · 1 distinct chain · 64% helix, 2% strand (DSSP).

Ligands and binding sites

• NDX · [[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{A}~{S}, 3~{B}~{S},5~{A}~{R},8~{S},9~{A}~{R},9~{B}~{S}, 11~{A}~{S})-1-(~{tert}-butylcarbamoyl)-9~{A},11~{A}-dimethyl-7-oxidanylidene-1,2,3,3~{A},3~{B},4,5,5~{A}, 6,8,9,9~{B},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 7BW1 · Crystal structure of Steroid 5-alpha-reductase 2 in complex with Finasteride · the same entry in another collection · chain A against A, TM-score 1.00
• P31213 · AlphaFold monomer V2.0 prediction for 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (P31213) · 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 P31213
• Elsewhere: RCSB PDB 7BW1 · PDBe 7BW1 · UniProt P31213