[Chimera-users] Cannot dock molecule to targeted region?

Tom Goddard goddard at sonic.net
Wed Aug 19 09:01:40 PDT 2020

Hi Yeping,

  As Greg says Chimera is trying to move your antibody into higher density.  Besides the masking he suggests, another thing you can do is just use the Fit in Map tool (not Fit to Segments), place your anti-body by hand in approximately the correct position using the "Active" checkbuttons in model panel and the mouse, and under options in the Fit in Map tool choose "Optimize correlation" instead of "Optimize overlap".  The default optimize overlap means to move the molecule into the highest density, but optimizing correlation instead moves it to get the best agreement between the shape of the density.  That option will be grayed out until you check "Use map simulated from atoms" since correlation needs a simulated map, and you should enter the approximate resolution of your map.  I don't think Fit to Segments offers that option to optimize correlation.  When you use Fit in Map it just does a local optimization so your initial placement and orientation of the antibody has to be approximately right.


> On Aug 19, 2020, at 5:13 AM, Greg Pintilie <gregdp at gmail.com> wrote:
> Hi Yeping,
> It seems that the part of the map you are fitting to has lower values, and the Fit-To-Segments procedure is moving the model (your antibody) towards higher values. To prevent this, there is an option in the Fit To Segments dialog ‘Mask map with region(s) to prevent large drifts’. If you enable this option you should not see the model move outside the region. You may have to press the Options button at the bottom of the dialog first to reveal this option if you don’t see it. Also make sure to try ‘Rotational search’ if the default/faster ‘Align principal axes’ doesn’t seem to find the right fit.
> There is also the ‘fitmap’ command in Chimera which does a more global search, perhaps the Chimera team may have some advice on it in this scenario, but I think you have the right idea with segmenting first and then doing the fit - it’s a bit more work but you can target the search better with it.
> https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/fitmap.html <https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/fitmap.html>
> Greg
>> On Aug 19, 2020, at 1:53 AM, 孙业平 <sunyeping at aliyun.com <mailto:sunyeping at aliyun.com>> wrote:
>> Dear all,
>>     I am trying to fit an antibody molecule to the cryo-EM density map for an antigen-antibody complex. The related files can be found at the following link
>>                  https://drive.google.com/drive/folders/16ELIDsUxiNwRGp9ely2SRn-zjAdHCudH?usp=sharing <https://drive.google.com/drive/folders/16ELIDsUxiNwRGp9ely2SRn-zjAdHCudH?usp=sharing>.
>> I first segmented the map ("emd_22158.map") and get the segment map ("emd_22158.seg") in chimera. Then I selected the regions corresponding to the antibody and use the "Fit to segments" tool of chimera to fit the antibody molecule. The "image1.png" shows the inital antibody postion and the expected docking postion in the segmented complex density (indicated by the red arrow). However, the antibody molecule cannot be fitted into the selected target  region after this operation, but moved to the position shown in "image2.png (only the target regions are shown).
>>     I have tried to ungoup and regroup the target region to make its overall shape more simial to the antibody, and place the antibody into the region and ajust its orienation, but whatever I tried, the results are the same: the antibody will move to the position shown in "image2.png" after performing the "Fit to segments" action.
>>     I wonder whether it is impossible to dock the antibody to the expected position with chimera or there is anything wrong with my operation. Could you help me with this issue? I will appreciate any help from you.
>> Best regards,
>> Yeping Sun
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