Assigning More Than 10 Histidine Protonation States


Is it possible to specify more than 10 Histidine protonation states for a molecule? The expert and guru interface only has 10 slots for it.



Unfortunately not. But the next version of the server will allow for this. We expect to release it into production mode toward the end of the year. But if interested you can beta-test it and give us feedback (do contact us directly for this).


My docking runs keep on failing because of histidine protonation states. The error says that the molprobity could not guess the protonation state so I used the expert interface to manually set them but there are only 10 slots. My system has a dimer which contains 23 histidines. Is there any way to do this given the limits of the current version?



The failure must come from missing side-chain atoms for those histidines… Check your input structure and try to complete the missing side-chain for HIS (e.g. using the whatif server).