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Dear Ben, Thank you very much for your email. We are modelling 80 isoforms of an enzyme superfamily. In the 1st step we generated the models based on the templates that have higher sequence identity. Now, we are trying to place a loop in a specific conformation. This loop is very important for the enzyme catalysis. The catalytic site is build up by a Calcium center coordinated with 6 residues. 4 of those are located in the loop that does not have the desired conformation. Our problem is due to the fact that the most of the templates (selected based on their higher identity to the target) did not have calcium in the X-ray structure which displaces the loop. What we are trying now is to refine this problemic region in order to match the only X-ray structure that was solved in presence of Calcium and obtain the ideal conformation for the active enzyme. Do you have any suggestions on how we could achieve this using modeller? Best, Miguel Enviado do Correio para Windows 10 De: ">Modeller Caretaker On 4/22/21 7:24 AM, Miguel Lacerda wrote: |