Crystal structure of human CBR1 in complex with hydroxy-pp

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).

Ligands and binding sites

• AB3 · 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol · ligand · 2 copies · chains A
• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• SO4 · Sulfate ion · ion · 7 copies · chains A
• PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol · additive · chains A
• P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A

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

Pockets

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

Compared structures

• 1WMA · Crystal structure of human CBR1 in complex with Hydroxy-PP · the same entry in another collection · chain A against A, TM-score 1.00
• P16152 · AlphaFold monomer V2.0 prediction for carbonyl reductase [NADPH] 1 (P16152) · 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 P16152
• Elsewhere: RCSB PDB 1WMA · PDBe 1WMA · UniProt P16152