Re: [modeller_usage] mutate_model on protein with ligand
To: Anna Marabotti <>,
Subject: Re: [modeller_usage] mutate_model on protein with ligand
From: Modeller Caretaker <>
Date: Mon, 18 Nov 2013 11:32:54 -0800
On 11/18/13 3:21 AM, Anna Marabotti wrote:
I used mutate_model.py to introduce a single point mutation into the
structure of my protein with a ligand bound into the active site. The
mutation I introduced was near the ligand, and when I had a look at the
resulting structure, I saw that the mutated residue has been located in
too strict proximity with the ligand
This is because Modeller has no parameters for the protein-ligand
interaction. You would need to add suitable distance restraints.
can I simply replace HETATM with ATOM in
order to make mutate_model.py correctly functioning?