Cholesterol docking to muscarinic and opioid receptors

The coarse-grained molecular dynamics (cgMD) was used to simulate the association of cholesterol with GPCRs​​. Molecules of cholesterol that associated with a receptor during cgMD were back-mapped onto receptor​. The resulting complexes were minimised in YASARA​​, and the cholesterol molecule was re-docked using the YASARA implementation of AutoDock​. The binding site was defined as a 5 Å extension in all directions to the cholesterol molecule. The AutoDock local search method was employed to get 888 poses. All resulting poses were re-scored in YASARA by energy minimisation of ligand pose and AutoDock VINA's local search, confined closely to the original ligand pose.
The Dataset contains PDB files of top poses. Naming of poses: [receptor subtype]_[PDB ID]_[cholesterol binding site]_CRL.pdb