Re: [modeller_usage] special restrains for aromatic packing interactions

[Modeller Caretaker <>]

On 2/26/10 5:32 AM, Thomas Evangelidis wrote:
> I'm trying to apply restrains to the interactions of cavity residues
> with ATP. Apart from electrostatic interactions between atom pairs, a
> Tyr residue is always packed parallel with the Adenine ring of ATP, as
> shown in this pic:

To model this, you'd need to add one or more additional restraints:
http://salilab.org/modeller/9v7/manual/node204.html

I'm not sure what the best form would be for a pi-stacking interaction. 
For stacking of two 6-membered rings, with Modeller restraints you could 
add 6 distance restraints between the pairs of atoms (but that would 
prevent rotation, of course) or create two centers of gravity, one for 
each ring, and add a single distance restraint between the two (but that 
would not force the rings to lie in the same plane - you'd have to add a 
few dihedral restraints to do that). If you can't achieve it with 
Modeller restraints, you can certainly write your own.

	Ben Webb, Modeller Caretaker
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