- ChimeraX-users - RBVI Mailing Lists

Doubt about volume cropping
by Leyre Marin Arraiza 29 Jul '24

29 Jul '24

Dear UCSF ChimeraX, I have a practical question regarding 3D volume visualization and cropping in ChimeraX. I have a big 3D density map which includes the densities for several models of different proteins. To facilitate visualization and model building, I would like to crop the density map, so that it includes only two of the models. Is it possible to crop my density map around those models, to make it a bit smaller and more focused on the areas of interest? Hope I am explaining myself. Thanks and best regards, Leyre Leyre Marin Arraiza PhD fellow University of Copenhagen Novo Nordisk Foundation Center for Protein Research Taylor Group Blegdamsvej 3B, Building 6, 6-1-10 2200 København N leyre.arraiza(a)cpr.ku.dk<mailto:leyre.arraiza@cpr.ku.dk> [CvwfJbQuv4S75bEAAAAASUVORK5CYII=] How we protect personal data<https://informationssikkerhed.ku.dk/english/protection-of-information-priva…>

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ChimeraX adjacent question about ConSurf
by David S. Fay 26 Jul '24

26 Jul '24

Hi, I’m curious if anyone else is having trouble getting results from ConSurf? The site appears to be up, which maybe wasn’t the case a while back. But trying various kinds of inputs doesn’t lead to any results. Rather, it just seems to just get hung up. (It’s also possible I’m doing something incorrectly.) Thanks in advance! David David S. Fay Ph.D. Professor, Department of Molecular Biology Associate Director, National Institutes of Health Wyoming INBRE University of Wyoming davidfay(a)uwyo.edu

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Question about Creating/Displaying Vectors
by John Watters 25 Jul '24

25 Jul '24

Hi All, I was wondering if anyone had any advice on how to make figures where vectors show the difference in the RMSD of the alpha carbons like in A/C here in ChimeraX: [https://iiif.elifesciences.org/lax/51898%2Felife-51898-fig3-v2.tif/full/617…] From this paper: https://elifesciences.org/articles/51898 [https://elifesciences.org/assets/images/social/icon-600x600@1.52e87ee6.png]<https://elifesciences.org/articles/51898> Structural insights into mRNA reading frame regulation by tRNA modification and slippery codon–anticodon pairing<https://elifesciences.org/articles/51898> Chemical modifications near the tRNA anticodon and specific mRNA–tRNA pairs combine to control the ribosomal three-nucleotide mRNA reading frame, essential for the sequential addition of amino acids into polypeptide chains. elifesciences.org

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Re: combining and splitting chains
by Elaine Meng 25 Jul '24

25 Jul '24

Hi Dmitry, You can do the combining into one model with "combine" and the splitting into multiple models with "split", see links in my previous message. The "split" command can use residue ranges (not just chain IDs) so you can split it however you want even if it is one chain. However, I don't know if it makes sense to make it all one chain, but I think Eric already explained that part in his reply. The "changechains" command can change the chain ID, and "rename" can change the model name and ID: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/combine.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/rename.html> I hope this helps, Elaine > On Jul 25, 2024, at 9:05 AM, Dmitry Semchonok <semchonok(a)gmail.com> wrote: > > Dear Elaine, > Thank you for your answer. > You were right. I meant to combine chains inside 1 model so that there would be only 1 model with 1 chain (instead of multiple). > Can we rename all of them to 1? > And vice versa — when there is one model, and one wants to split it into domains (chains)? > Any ideas? > Thank you. > Kind regards, > Dmitry > > Ps. Sorry, I can not send the emails with illustrations to ChimeraX somehow.From: Elaine Meng <meng(a)cgl.ucsf.edu> > Sent: 22 July 2024 18:10 > To: Dmitry Semchonok <semchonok(a)gmail.com> > Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] combining and splitting chains > Hi Dmitry, > I thought you meant combining multiple chains into a single chain. However, if you instead meant combining chains that are in different models into a single model (still with multiple chains), see command "combine": > > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/combine.html> > > Then if these chains have different chain IDs, it is easy to split that single model into multiple models again, one for each chain, with "split": > > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/split.html> > > Regards, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > On Jul 20, 2024, at 3:50 AM, Dmitry Semchonok via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > > > Hello Eric, > > Thank you for your answer. > > Following up combining and splitting chains topic I would like to specify more details. > > My question is connected to modelangelo output where one gets the separate chains. I would like to combine those chains in one structure. > > But maybe later I may need to divide the complete structure on chains again. > > Kind regards, > > DmitryFrom: Eric Pettersen <pett(a)cgl.ucsf.edu> > > Sent: 17 July 2024 19:26 > > To: Dmitry Semchonok <semchonok(a)gmail.com> > > Cc: ChimeraX <chimerax-users(a)cgl.ucsf.edu> > > Subject: Re: [chimerax-users] combining and splitting chains > > > > Hi Dmitry, > > You don't say why you want to combine/split these chains, so there might be more direct way to accomplish whatever your ultimate goal is than my answers below, if we knew what your goal was. > > You combine chains by using the 'bond' command (or Build Structure tool) to form the C→N bond (or O3'→P bond for nucleic acids) between the chains. ChimeraX will combine them into a single chain. > > Splitting chains is uglier because ChimeraX knows that the residues in a chain form a chain even if you delete connecting bonds or even entire residues. The recipe would be to open multiple copies of your model. In the first copy, in the chain you want to split delete everything but the first "segment" you want split off. In the second copy delete everything but the second segment (and all other chains if there are any). So on and so forth. Then use the "combine" command to combine the models into one. > > > > --Eric > > > > Eric Pettersen > > UCSF Computer Graphics Lab > > > >> On Jul 17, 2024, at 9:33 AM, Dmitry Semchonok via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > >> > >> Dear colleagues, > >> I have a lot of chains that I want to combine just in 1. > >> How to do that? > >> And vice versa – I have 1 chain, and I want to split it into several. > >> Thank you in advance, > >> Kind regards, > >> Dmitry

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Re: ChimeraX-SASA mismatch with contiguous sequences
by Elaine Meng 24 Jul '24

24 Jul '24

Dear Suhas, I hope your week is great as well, and we're glad you like ChimeraX! We recommend sending ChimeraX questions to chimerax-users(a)cgl.ucsf.edu (CC'd here) unless they include private data. That way others can also answer, or benefit from the answers. In this case, it is explained in the "measure sasa" help. Please see: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#sasa> The command measures the surface area *enclosing* the specified atoms. That is different than the surface area of those atoms in the context of the larger structure. So when you give two commands measuring two parts you also get more surface that goes around the ends of those parts. If you wanted the SASA in the context of the whole protein or whole chain, you would have to do it differently. As explained in the help link above, if you want to measure the SASA of those parts in the context of the whole protein chain's surface, it would instead be something like measure sasa /A sum /A:1-10 measure sasa /A sum /A:11-20 measure sasa /A sum /A:1-20 The Log gives: measure sasa /A sum /A:1-10Solvent accessible area for /A (2615 atoms) = 28035 Solvent accessible area for /A:1-10 (66 atoms) of /A (2615 atoms) = 1143 measure sasa /A sum /A:11-20Solvent accessible area for /A (2615 atoms) = 28035 Solvent accessible area for /A:11-20 (80 atoms) of /A (2615 atoms) = 427.09 measure sasa /A sum /A:1-20Solvent accessible area for /A (2615 atoms) = 28035 Solvent accessible area for /A:1-20 (146 atoms) of /A (2615 atoms) = 1570.1 I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Jul 23, 2024, at 11:59 PM, Suhas Srinivasan <suhas.srinivasan(a)stanford.edu> wrote: > > Dear Dr. Meng, > > Hope you are having a great week! > > Thank you for developing and maintaining ChimeraX as an essential analytical software for the community. > > We had a query since we noticed a discrepancy in the way SASA is reported. > If you were to consider the AlphaFold database structure for PCBP1 (Q15365) and perform the below SASA measurements, we noticed that: > SASA(1 to 10) + SASA(11 to 20) ≠ SASA(1 to 20) > > measure sasa /A:1-10 > Solvent accessible area for /A:1-10 (66 atoms) = 1385.3 > measure sasa /A:11-20 > Solvent accessible area for /A:11-20 (80 atoms) = 1632.6 > measure sasa /A:1-20 > Solvent accessible area for /A:1-20 (146 atoms) = 2850.8 > > There is a difference of ~167 sq. A. > It would be very helpful to understand why such a large difference exists when considering contiguous sequences of atoms/residues. > > ChimeraX-1.8 > macOS-14.5 (Intel) > > Thank you for your consideration. > > Kind regards, > Suhas Srinivasan

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Re: [Chimera-users] column selection: chimera vs chimeraX
by Eric Pettersen 23 Jul '24

23 Jul '24

Hi Mike, There wasn’t, but I just added code to do it. In tomorrow’s daily build (well, the next daily build that works :-) ) the alignment viewer’s context menu will have an “Expand Selection to Columns” entry that will do this. --Eric Eric Pettersen UCSF Computer Graphics Lab > On Jul 22, 2024, at 9:01 AM, 7mkf via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi there, > > I'm an avid user of chimera and have begun transitioning to chimeraX. A feature I find very useful in chimera is expand selection to columns within the multialignviewer. Is there a way to do this in ucsf chimeraX? > > Many thanks, > Mike > _______________________________________________ > Chimera-users mailing list -- chimera-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimera-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimera-users@cgl.ucsf.edu/

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saving modifications
by Claudio Andres Aguilar Pena 23 Jul '24

23 Jul '24

Dear ChimeraX team, First of all, many thanks for the app, it’s really wonderful!. I have a question regarding one feature I would like to have and maybe it’s possible to do but I just don’t know how. I have a PDB of the structure of an enzyme that has 5 different domains: I can select the aa of each domain and give each domain a color. This is very useful for me when comparing structure predictions of the enzyme and see what happens when making mutations in the primary structure. My problem is that I cannot save the PDB with the colors for each domain, so I have to select and assign the colors every time, or leave the app and the PDB permanently open, which is not very convenient. Is there a way to save the PDB with the modifications I made? Many thanks for your help. Best, Claudio Dr. Claudio Aguilar, PhD Virologisches Institut Universität Zürich Vetsuisse Fakultät Winterthurerstrasse 266a CH-8057 Zürich Switzerland phone: +41446358712 Fax: +41446358911

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chimerax-0.1.71 python API: failed imports in module
by ishaanawasthi05＠gmail.com 22 Jul '24

22 Jul '24

Dear ChimeraX Team, I'm trying to use the ChimeraX API in python to automate some analysis. My code is not executing due to some missing/failed imports inside the ChimeraX module. File "/opt/anaconda3/lib/python3.11/site-packages/chimerax/core/models.py", line 54, in <module> from chimerax.graphics import Drawing, Pick, PickedTriangle ModuleNotFoundError: No module named 'chimerax.graphics' In the same file (models.py) there are also problems with this: "from .state import State" Together they are being used in the following class definition: class Model(State, Drawing): """ A Model is a :class:`.Drawing` together with an id number that allows it to be referenced in a typed command. .... """ I haven't been able to find any information on what these imports are, why they are missing, or how to resolve this issue. I also don't know if there are more missing imports, as it keeps failing here. I would appreciate your support in getting the Chimerax API to work — if this is the wrong place to ask, please do point me toward the right forum for ChimeraX. Thanks so much for the help!

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combining and splitting chains
by Dmitry Semchonok 22 Jul '24

22 Jul '24

Dear colleagues, I have a lot of chains that I want to combine just in 1. How to do that? And vice versa – I have 1 chain, and I want to split it into several. Thank you in advance, Kind regards, Dmitry

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ChimeraX journal-quality figures script !
by Gupta, Arun 22 Jul '24

22 Jul '24

Dear ChimeraX team, Recently, I came across this review article “Front. Microbiol.13, 2022, 891610” and I am quite fascinated by the visually appealing figures made in the above-mentioned review article. Since the figures were created with UCSF ChimeraX in the review article. I was just wondering can somebody advice or suggest what should be the specific ChimeraX command scripts for making similar journal-quality figures. Find attached one of the example figures from the review article for the reference. Thanks! Arun

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