March 2022 - ChimeraX-users - RBVI Mailing Lists

Re: [chimerax-users] [Chimera-users] using old cmd files in chimerax
by Elaine Meng 29 Mar '22

29 Mar '22

Hi Bryan, If I understand correctly, by "old" you mean works in Chimera... and would like to know how to get to the same end results except in ChimeraX, so I also CC'd chimerax-users(a)cgl.ucsf.edu. Since ChimeraX and Chimera commands do have differences, you cannot simply open Chimera command files in ChimeraX. Possible routes to getting what you want: (1) text-edit the cmd file to change Chimera commands to ChimeraX commands, change the filename suffix of that plain-text file to .cxc and then open it in ChimeraX. ChimeraX does have the capability to read ResMap maps and then use the values to color a surface, so this is a viable route. The downside is that it requires knowing or looking up the differences in the commands. Many commands are highly similar so it wouldn't necessarily be as bad as it sounds, however. You can open both the original map and the ResMap map files with ChimeraX command "open", control which is shown as a surface with the ChimeraX Volume Viewer tool or "volume" command, and color the surface by the values of the other map using "color sample". See ChimeraX User Guide: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html> <https://rbvi.ucsf.edu/chimerax/docs/user/tools/volumeviewer.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#map> (2) or simply dispense with trying to use a command script and instead use ChimeraX tools and/or commands interactively. You can use ChimeraX menu: File... Open to open the maps (aka volume data), and there is a Surface Color tool (same function as "color sample" command): <https://rbvi.ucsf.edu/chimerax/docs/user/tools/surfacecolor.html> (3) in the more general case of Chimera command scripts involving atomic data, you can open/run the script in Chimera, export a session from Chimera as a ChimeraX python file (Chimera menu: File... Export Scene or Chimera command "export") and then open that file in ChimeraX to regenerate the session contents. <https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/export.html> However, this Chimera->ChimeraX export feature does not (yet) cover maps, map isosurfaces, and a few other things. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 28, 2022, at 12:01 PM, Hansen, Bryan (NIH/NIAID) [E] via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > How do I used/open old cmd scripts I have or outputs from things like resmap in chimerax? >

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addh
by Voss Jonathan Mark 28 Mar '22

28 Mar '22

Hello, I would like to protonate ASP, GLU, and HIS side chains throughout a model. I'm a little confused about the syntax of the useAspName, useGluName, etc. option. I've looked around but haven't found any examples. Could you provide one? Furthermore, once a side chain is protonated, will ISOLDE recognize that site as being charged? Or does this need to be specified somehow? Best -Jon

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Question about using ChimeraX
by 令怡 26 Mar '22

26 Mar '22

Dear developers, Hello! I recently encountered some problems when using ChimeraX. When displaying the structure with cartoon, some helix is displayed as loop (Fig A). How to force it to be displayed as helix? I checked the User Guide and used the command "setattr sel residues is_helix true" for the selected amino acids, but only some amino acids can be displayed as helix (Fig B). Is that need to change ss_ id? I have tried, but it didn't work. I will appreciate it if you could answer my question. Looking forward to your reply! Best Regards Lingyi

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Analysis of the protein-ligand docking results with the X-ray data
by Enrico Martinez 25 Mar '22

25 Mar '22

Dear ChimeraX users! First, I very much appreciate the support of the Chimera team related to my questions! I have another question regarding analysis of the protein ligand interactions in the docking poses saved in multi-model format. I need to find a possibility (e.g. via some script that could be executed in the chimeraX) to compare each docking pose with the X-ray structure (loaded as the separate model) in order to select automatically the model (= docking solution) which may fit better to the X-ray structure. The problem is that the ligand used in the docking is not the same as in the X-ray structure (although they are quite similar in the functional groups). Assuming that the both pdbs ((docking poses, and X-ray structure)) have been superimposed (based on the protein atoms) how could I automatically switch to the model (in the docking ensemble) that has the closest position of the ligand as in the X-ray structure? Here is the example of the workflow: open docking_ensemble.pdb open xray.pdb # fit X-ray structure to the first docking solution based on the protein atoms match #2 to #1.1 # compare each docking pose (ligand with X-ray and determine which model has the most similarity to it # determine the model #1.X which would have closest similarity to the X-ray structure # close all the models, with the exemption of the model #1.X close ~ #1.X I would be grateful for any suggestions for possible algorithms! With kind regards, Enrico

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Problem with ChimeraX
by Gawargi, Flobater I 24 Mar '22

24 Mar '22

Hi, I am a new Chimerax user and I have encountered a problem that I hope you can help me fix. I installed 1.4 version and it shows "Startup Messages notes available bundle cache has not been initialized yet Updating list of available bundles failed: Internal Server Error” all I am trying to do is use alpha fold to predict structure of 2 proteins separated by comma. And it shows this error "Missing or invalid "sequences" argument: Sequences argument "cvfpfvflgkqyssctsdgrrdgrlwcattsnfdtdkkwgfcpdqgyslflvaahefghalgldhssvpealmyplysylegfplnkddidgiqylygrgskpdprppattttepqptapptmcptipptayptvgptvgptgapspgptsspspgptgapspgptapptagsseasteslspadnpcnvdvfdaiaeiqgalhffkdgwywkflnhrgsplqgpfltartw" is not a chain specifier, alignment id, UniProt id, or sequence characters” I am using an M1 MacBook, but I have also tried it on windows running windows 10 and got the same issue. I would appreciate your input to fix this issue. Thank you, Flobater Gawargi The information in this e-mail may be privileged and confidential, intended only for the use of the addressee(s) above. Any unauthorized use or disclosure of this information is prohibited. If you have received this e-mail by mistake, please delete it and immediately contact the sender.

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Re: [chimerax-users] [Chimera-users] tile function
by Elaine Meng 23 Mar '22

23 Mar '22

Hi Bryan, I'm happy to report that current versions of ChimeraX work the way that you describe. I.e. you need to get the daily build <https://www.rbvi.ucsf.edu/chimerax/download.html#daily> ...since according to the ChimeraX change log, this feature was added in January, after the 1.3 release. <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> By the way, there is a chimerax-users(a)cgl.ucsf.edu address for asking about ChimeraX, which I've CC'd on this message. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 23, 2022, at 11:39 AM, Hansen, Bryan (NIH/NIAID) [E] via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > > Is there an option with the tile command in ChimeraX to get the volumes to rotate in place like it did with Chimera or maybe a different command now that I haven’t found yet? Right now when I use Tile the maps rotate together round a single axis, but I liked it a lot in chimera with the tile were the maps rotated on their own axis. Thanks I’m sure it’s most likely a command option that I missed in the documentation or a new command I haven’t found yet. > > Bryan Hansen > Computational Biologist / Electron Microscopist > NIH/NIAID/RTB/RML/EMU > Rocky Mountain Laboratories > 903 S. 4th St > Hamilton, MT 59840 > 406.363.9202 > > *********************************************************** > The information in this e-mail and any of its attachments is confidential and may contain sensitive information.It should not be used by anyone who is not the original intended recipient. If you have received this e-mail in error, please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives. > *********************************************************** > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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Query regarding plugin development
by KUSHAGRA RUSTAGI 23 Mar '22

23 Mar '22

Greetings, I am Kushagra Rustagi an undergraduate student at IIT Roorkee who is working on developing a ChimeraX plugin. I had some doubts: 1. Can we open a session in ipython? Basically while developing codes for chimerax is there a way to open chimera command line in ipython? 2. For example if we want to run an inbuilt function of any particular class in ChimeraX and we want to find all methods associated with that class. How do we go about doing it? 3. How to go about exploring surface generation functions in ChimeraX? Regards, Kushagra Rustagi

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chimerax fails to start
by ZOUHIR Samira 23 Mar '22

23 Mar '22

Hello, I have an issue starting ChimeraX_1.3 for ubuntu20.04. "chimerax" command gives the following: NOTE: available bundle cache has not been initialized yet NOTE: Updating list of available bundles failed: Internal Server Error WARNING: WebEngineContext used before QtWebEngine::initialize() or OpenGL context creation failed. WARNING: QGLXContext: Failed to create dummy context ERROR: Could not create OpenGL context BUG: Failed to create OpenGL context for format QSurfaceFormat(version 2.0, options QFlags<QSurfaceFormat::FormatOption>(), depthBufferSize 24, redBufferSize -1, greenBufferSize -1, blueBufferSize -1, alphaBufferSize -1, stencilBufferSize 8, samples 0, swapBehavior QSurfaceFormat::DefaultSwapBehavior, swapInterval 1, colorSpace QSurfaceFormat::DefaultColorSpace, profile QSurfaceFormat::NoProfile) Aborted (core dumped) Any advice please? Best, Sam

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how to vizualise hydrogen bonds between ligand and back-bone of protein?
by Enrico Martinez 23 Mar '22

23 Mar '22

Dear ChimeraX users! I am using the following command to calculate and save in the log information regarding hydrogen bonds based on the consideration of multi-frame pdb of the complex # calculate hydrogen bonds for the first 14 frames of pdb hbonds #1.1-14}&protein restrict #1.1-14}&ligand coordsets false interModel false makePseudobonds false log true intraRes false saveFile log.txt which gives me something like this: structure_name: 18 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): #1.1/? ASN 142 ND2 #1.1/A UNL 1 N #1.1/? ASN 142 2HD2 3.313 2.522 #1.1/? SER 144 N #1.1/A UNL 1 O #1.1/? SER 144 H 2.953 2.224 #1.1/A UNL 1 O #1.1/? LEU 141 O #1.1/A UNL 1 H 2.753 1.877 #1.2/? ASN 142 ND2 #1.2/A UNL 1 N #1.2/? ASN 142 2HD2 3.240 2.429 #1.2/A UNL 1 O #1.2/? HIS 163 NE2 #1.2/A UNL 1 H 3.317 2.389 #1.3/? SER 144 N #1.3/A UNL 1 O #1.3/? SER 144 H 3.005 2.272 #1.3/A UNL 1 O #1.3/? LEU 141 O #1.3/A UNL 1 H 2.738 2.098 #1.3/A UNL 1 O #1.3/? SER 144 OG #1.3/A UNL 1 H 3.054 2.250 #1.6/A UNL 1 O #1.6/? HIS 163 NE2 #1.6/A UNL 1 H 3.172 2.528 #1.7/? CYS 145 SG #1.7/A UNL 1 O #1.7/? CYS 145 HG 3.828 2.949 #1.7/A UNL 1 O #1.7/? LEU 141 O #1.7/A UNL 1 H 3.201 2.393 #1.8/? GLY 143 N #1.8/A UNL 1 O #1.8/? GLY 143 H 3.060 2.238 #1.8/? HIS 163 NE2 #1.8/A UNL 1 O no hydrogen 3.084 N/A #1.9/? GLN 189 NE2 #1.9/A UNL 1 O #1.9/? GLN 189 1HE2 3.148 2.139 #1.10/? GLN 189 NE2 #1.10/A UNL 1 O #1.10/? GLN 189 1HE2 2.941 2.289 #1.10/A UNL 1 O #1.10/? GLN 189 OE1 #1.10/A UNL 1 H 2.985 2.213 #1.11/? GLN 189 NE2 #1.11/A UNL 1 O #1.11/? GLN 189 1HE2 2.803 1.910 #1.14/? ASN 142 ND2 #1.14/A UNL 1 O #1.14/? ASN 142 2HD2 3.199 2.369 ----------------------------------------------------------------------------- I noticed that in the log there is always information regarding interactions between the ligand and the side chains of the protein but nothing regarding hydrogen bonds involved backbone of the protein (Which is confirmed by X-ray data for my complex). for the test I used py@ol to visualise h-bonds and may see in the 12th frame the hydrogen bond involved backbone of the protein.. How could I modify my script to consider additional hydrogen bonds involving backbone atoms ? Thank you very much in advance! Cheers Enrico

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Drawing rotation axis in ChimeraX
by lvhailiyaohui 23 Mar '22

23 Mar '22

Dear Sir or Madam, This is Yaohui Li, a ChimeraX user educationally. We are trying to prepare a figure with rotation axis by chimeraX, but haven’g found a way to draw the rotation axis yet. Could you give us any suggestions on drawing the rotation axis in ChimeraX? Thanks a lot! Looking forward to hearing from you! Bests, Yaohui 网易VIP邮箱提醒：安全收发邮件，务必核实往来邮件地址、银行账号等机密信息，请通过电话或视频等多种方式确认信息真实性，提高警惕，请勿轻易透露个人重要信息。 Alert message of Netease Vipmail：Never provide your password, security questions, verification codes, or any other personal important information details to anyone else. You can identify mail message by telephone,video-chat or other ways.You should make sure that your email address, bank account and other confidential information as secure as possible. Thank you for keeping your email account secure.

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ChimeraX-users March 2022