Fig 1.

Docking of berkeleydione 1 (orange, up conformation in A, pink, down conformation in B), preaustinoid A 3 (purple, A), berkeleyone B 2 (green, B) into 1RWV, showing the top scoring pose across the discussed ensemble of caspase-1 structures. Atoms in the protein are colored according to atom type (oxygen, red; nitrogen, blue; sulfur, yellow), with polar hydrogens colored cyan. Arg383, which bisects the active site groove, is indicated. The catalytic pocket can be seen behind the ligands in A.