I am modeling a cytochrome P450, I am able to include the heme in my model. However, in the templates the heme iron is bound to a cys residue, but I loose this bond in the model. How can I go about keeping it in my model?
Storbeck, K, Dr firstname.lastname@example.org wrote: > I am modeling a cytochrome P450, I am able to include the heme in my > model. However, in the templates the heme iron is bound to a cys > residue, but I loose this bond in the model. How can I go about > keeping it in my model?
If you have a CYS residue in your model aligned with that template residue, then Modeller should automatically keep that bond in your model (see the third bullet point at http://salilab.org/modeller/9v7/manual/node65.html). This does, however, require Modeller 9v5 or later. The heuristic is a simple one though - if the bond is longer than 2.3A you could just add a simple distance restraint to approximate this interaction. But really to do this properly you need to tell Modeller that that CYS residue is not really a 'CYS' but is a modified residue (i.e. that it has a bond to your iron). For that you'd need to patch your topology using the model.patch() command and some knowledge of how CHARMM patches work, which can be gleaned from the CHARMM manual.
Ben Webb, Modeller Caretaker