Photopharmacology in Action: Conformational Landscape of a Photoswitchable Covalent Kinase Inhibitor

Supporting Data for Photopharmacology in Action: Conformational Landscape of a Photoswitchable Covalent Kinase InhibitorDOI: https://doi.org/10.1101/2025.05.27.656308 Provided are the parameter, index, topology, initial and final structure files for all simulations performed in this work. Parameter (.mdp) and topology files (.itp) used are identical for every simulation in a directory. Simulations performed are:- Diazocine photoswitch in water- Photoswitchable JNK3 Inhibitor in water- Photoswitchable JNK3 Inhibitor bound non-covalently to the ATP-binding pocket of JNK3- Photoswitchable JNK3 Inhibitor bound covalently to the ATP-binding pocket of JNK3 Additionally selective snapshots of the simulation are provided. For simulations of the Photoswitchable JNK3 Inhibitor bound non-covalently to JNK3, conf1.pdb is a snapshot of the inhibitor in the reactive condition, while conf2.pdb is a snapshot with a high distance to CYS154.