Locking Cysteine Rotamers in Covalent Docking

[Andrew Orry]

Question: For covalent docking, is there a way to keep the Cysteine locked in place (as a single rotamer) when docking with a chemical table, so that only results featuring that specific Cys rotamer appear?

Answer: Yes. You can do this by changing the reaction definition so that the product starts with Cb-Sg-… rather than Ca-Cb-S-…. You will also need to adjust s_covModResAt in the docking project .dtb file accordingly (using cb,sg instead of ca,cb).