[Chimera-users] selection (from distance) among PDB files after docking

[Damien Larivière]

Dear Elaine,

Many thanks for your reply.

I choose not to use the findclash command simply because the distance 
between one atom of the residue (here N) and the same atom in the other 
residue is enough for me. But I will remind the proposition.

So I followed your proposition of a script and I wrote the following for 
which I meet a chimera error:

from chimera import runCommand as rc
#from chimera.tkgui import saveReplyLog
for i in range(1, 3):
     rc(r"open C:\Program Files (x86)\Hex 6.3\examples\New Hex 
run_240111\Docking_results\240111\dock%04d.pdb" % i)
     rc("distance :93.B at N :131.C at N")
     rc("distance :246.B at N :131.C at N")
     rc("distance :162.B at N :135.C at N")
     #rc("saveReplyLog('replyLog%04d.txt')" % i)
rc("close session")

It says that Chimera has to open a file called dock0001.pdb, calculate 
three distances which are sent into the replylog, close the file; then 
open dock0002.pdb calculate three distances...

I only specified "i in range (1, 3)" to test the script with just 2 
files. When "i in range (1, 2)" Chimera effectively opens dock0001.pdb 
and does all the distance measurements. But when "i in range (1, 3)" I 
have an error (see the chimeraError.txt which is a copy of the ReplyLog).

May you tell me what's wrong?

Many thanks for your help

Damien


Le 24/01/2011 18:30, Elaine Meng a écrit :
> Hi Damien,
> First consider which commands you would use on each file and try them out in the command line on an example file.  If you only wanted CA-CA distances, each residue pair would require one command, something like
>
> dist :246.b at ca :131.c at ca
> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/distance.html>
>
> That automatically sends the distance to the Reply Log.  However, it sounds like you might want to measure all pairwise distances from all atoms in one residue to all atoms in the other residue.   It could be done with a lot of distance commands naming the atoms, but one way to do it in only a single Chimera command is to stretch the function of "findclash" and force it to report all pairwise distances, something like
>
> findclash :83.a test :100.b overlap -100 hb 0 log true
> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/findclash.html>
>
> The large negative overlap means to just consider everything a contact and report it even if large as 100 angstroms, hb 0 means no special treatment of H-bonds, and log true means to send all the pairwise distance information to the Reply Log.  This will be several lines of output.  To do something fancier and only output the smallest distance would require Python, which is beyond my skills.
>
> So let's say that for each structure, you chose to run a few "findclash" commands, one for each pair of residues.  Next consider that you will need to loop through structures.  Here is general information on how to use Python to loop through structures:
> <http://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/basicPrimer.html>
>
> That example also includes putting a "processing filename" message in the Reply Log.  So if you followed that general procedure, the Reply Log would have
>
> processing file1
> [a bunch of lines of findclash output including distances]
>
> processing file2
> [a bunch of lines of findclash output including distances]
>
> ... etc.
>
> That would still require some "manual" looking through the Reply Log.  I hope this helps,
> Elaine
> ----------
> Elaine C. Meng, Ph.D.
> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
>
> On Jan 23, 2011, at 10:48 AM, Damien Larivière wrote:
>
>> Dear all,
>> I have numerous PDB files resulting from a docking run.
>>
>>  From crosslinking experiments, we know here that one way to select
>> among all the solutions is to identify the PDB files for which the
>> distance between some residues of interest is lower than a specific value:
>>
>> distance between Res 246 in chain B and Res 131 chain C<  17 A
>> distance between Res 162 in chain B and Res 135 chain C<  24 A
>>
>> The two constraints must be respected.
>>
>> So, is it possible to write a script which:
>>
>> - opens one by one the pdb files,
>>
>> -calculates the two distances for the current pdb file,
>>
>> - send in the reply log the name-number of this PDB file if it respects
>> the two constraints?
>>
>> Then, I would just have a look to the reply log in order to know the pdb
>> files to study in depth.
>>
>> Many thanks for your help
>> Damien
>

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