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Today's Topics:
1. Re: restraining secondary structure (Modeller Caretaker)
2. Re: BLK usage => mainy chains (Modeller Caretaker)
3. Re: Loop Modeling (Modeller Caretaker)
4. Loop modeling while restraining the secondary structure
(bharat lal)
----------------------------------------------------------------------
Message: 1
Date: Mon, 24 Jan 2011 14:49:01 -0800
From: Modeller Caretaker <modeller-care@ucsf.edu>
Subject: Re: [modeller_usage] restraining secondary structure
To: bharat lal <monu46010 AT yahoo.com>
Cc: modeller <modeller_usage@listsrv.ucsf.edu>
Message-ID: <4D3E01DD.9030008 AT salilab.org>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 1/24/11 1:00 AM, bharat lal wrote:
I am using the following script for restraining the beta strands in my
protein (after searching the mailing archives):-
Your script will not work because you are using the automodel class
rather than your custom 'mymodel' class. Replace
a = automodel(env,
with
a = mymodel(env,
This also looks like a very old Modeller script (perhaps for Modeller
8). The way secondary structure restraints are defined has changed. See
http://salilab.org/modeller/9v8/manual/node27.html
for the correct syntax for adding a secondary structure restraint.
Ben Webb, Modeller Caretaker
--
modeller-care@ucsf.edu http://www.salilab.org/modeller/
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage
------------------------------
Message: 2
Date: Mon, 24 Jan 2011 14:51:01 -0800
From: Modeller Caretaker <modeller-care@ucsf.edu>
Subject: Re: [modeller_usage] BLK usage => mainy chains
To: Isaure Chauvot de Beauchene <ichauvot AT lbpa.ens-cachan.fr>
Cc: modeller_usage@listsrv.ucsf.edu
Message-ID: <4D3E0255.1050307 AT salilab.org>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 1/24/11 6:56 AM, Isaure Chauvot de Beauchene wrote:
I try to build a modele with 2 protein templates. I want to modelise
just one loop of 1pkg, part of it on the template 3A2M, the rest of the
loop de novo. The rest of 1pkg must not be changed, so I put it as BLK:
BLK residues are really designed for modeling ligands and other things
that are not proteins. If you only want Modeller to optimize part of
your protein, see
http://salilab.org/modeller/9v8/manual/node23.html
Ben Webb, Modeller Caretaker
--
modeller-care@ucsf.edu http://www.salilab.org/modeller/
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage
------------------------------
Message: 3
Date: Mon, 24 Jan 2011 14:56:19 -0800
From: Modeller Caretaker <modeller-care@ucsf.edu>
Subject: Re: [modeller_usage] Loop Modeling
To: bharat lal <monu46010 AT yahoo.com>
Cc: modeller <modeller_usage@listsrv.ucsf.edu>
Message-ID: <4D3E0393.2020703 AT salilab.org>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 1/24/11 12:01 AM, bharat lal wrote:
I want to graft the loop from some other protein taken from pdb to my
protein structure.
You could use multiple-template modeling to achieve this. Alternatively,
you could manually combine the two PDB files, using a PDB viewer or even
by editing the files in a text editor.
I tried modeling it on my own but some parts of the
secondary structure (beta sheet) also change into loop while loop
modeling ..
That is hardly surprising - loop modeling does not use any information
from the template.
So I want to fix those two ends of the beta sheet where the
loop is present so that these end should not change to loop region.
If you don't want to subject the beta sheet to loop modeling, simply
don't select those residues in the select_loop_atoms function:
http://salilab.org/modeller/9v8/manual/node34.html
Ben Webb, Modeller Caretaker
--
modeller-care@ucsf.edu http://www.salilab.org/modeller/
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage
------------------------------
Message: 4
Date: Tue, 25 Jan 2011 11:18:50 +0530 (IST)
From: bharat lal <monu46010 AT yahoo.com>
Subject: [modeller_usage] Loop modeling while restraining the
secondary structure
To: modeller <modeller_usage@listsrv.ucsf.edu>
Message-ID: <274112.20221.qm AT web94710.mail.in2.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi,
Thanks for the help regrading model-loop-define.py script. I have
one doubt in model selection .. The number of residues that has to
be mentioned for restraining should according to the target sequence
only know ?? ..
Also, I generated some 5 models while restraining some portion of
the sequence as beta strands ?and after seeing all the structures I
found that its model 3 that is having perfectly restrained beta
sheets as compared to others but its DOPE score is ?more as compared
to other structures . In this type of situation how do we have to
select the correct model ?? Here's the list of energies that I got :
Summary of successfully produced models:Filename ? ? ? ? ? ? ? ? ?
? ? ? ?molpdf ? ? DOPE score ? ?GA341
score----------------------------------------------------------------------target.B99990001.pdb ? ? ? ? ?1552.05176 ? -25341.12891 ? ? ? ?1.00000target.B99990002.pdb ? ? ? ? ?1485.22974 ? -25387.23438 ? ? ? ?1.00000target.B99990003.pdb ? ? ? ? ?1559.28723 ? -25382.83984 ? ? ? ?1.00000 (perfectly restrained str.)target.B99990004.pdb ? ? ? ? ?1483.82568 ? -25213.86523 ? ? ? ?1.00000target.B99990005.pdb ? ? ? ? ?1402.83508 ? -25525.49023 ? ? ?
?1.00000
Also, I would like to ask one more thing about restraining structure
that while giving the residue range generally last 2 or some times
1 residue/s doesnot retain the restrained structure .. In that case
what do i need to do ??
After doing the restrained modeling is it required to do loop
refinement .. as I am doing loop refinement also by generating some
50 structures and then finally selecting the one with low DOPE score
.. Is this strategy right or wrong ???
--------------
Bharat
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