AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro- 4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-YL)AMINO)METHYL)-6- METHOXYPHENOXY)ACETAMIDE

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• YY2 · 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide · ligand · chains A
• YY1 · 5-methyl-4H-1,2,4-triazole-3-thiol · ligand · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

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

Compared structures

• 4WRH · AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-me… · the same entry in another collection · chain A against A, TM-score 1.00
• P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A 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 P42330
• Elsewhere: RCSB PDB 4WRH · PDBe 4WRH · UniProt P42330