​​The Cambridge Crystallographic Data Centre (CCDC).
The CCDC websites use cookies. By continuing to browse the site you are agreeing to our use of cookies. For more details about cookies and how to manage them, see our  cookie policy.

Why are my H-bond constraints not being taken into account?


A ligand atom may be constrained to form a hydrogen bond to a particular protein atom. One atom should be a hydrogen atom on a H-bond donor and the other should be a H-bond acceptor. The protein atom should be available for ligand binding (e.g. solvent accessible). You can see if the atoms involved in your H-bond constraint are being recognised as donors/acceptors by checking the list of proton acceptors and donors given in the gold_protein.log file. GOLD will then be biased towards finding solutions in which the specified atoms form H-bonds. However, it is important to remember that such a solution is not guaranteed.​