An engineered PYL2-based win 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1 variant

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 33% strand (DSSP).

Ligands and binding sites

• WI5 · {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone · ligand · chains A, B
• MG · Magnesium ion · metal · chains B
• CL · Chloride ion · ion · chains B
• GOL · Glycerol · additive · 3 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A
• ACT · Acetate ion · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 895 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 7MWN · An engineered PYL2-based WIN 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1… · the same entry in another collection · chain A against A, TM-score 1.00
• O80992 · AlphaFold monomer V2.0 prediction for abscisic acid receptor PYL2 (O80992) · 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 O80992
• Elsewhere: RCSB PDB 7MWN · PDBe 7MWN · UniProt O80992