- Chimera-users - RBVI Mailing Lists

secondary structure restraints and crosslink restraints
by Fränze Müller 27 Nov '19

27 Nov '19

Dear Chimera developers, I would like to perform homology modelling using Modeller in Chimera. At the moment I am using just distance restraints formatted like in the Chimera documentation (res1 res2 dist stdev). This file only contains crosslinking data. Is there a way to also include secondary structure restraints, that can serve as additional information during homology modelling? Or can I provide some were another file including this information separate from the crosslink information? Best wishes and Thanks for your help, -- *Fränze Müller* Postdoctoral Researcher *Biochemistry and Functional Proteomics, Warscheid Lab* University of Freiburg|Schänzlestr. 1|79104 Freiburg|Germany Phone +49 761 203 2681

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Undo option?
by Luca Pellegrini 27 Nov '19

27 Nov '19

I was wondering if there are any plans for an Undo option? I just managed to wipe a detailed view of an active site with lots of side chains, by selecting one more amino acid on the ribbon drawing and then picking by mistake ’show only’ rather than ’show’ (slip of the finger). ps: I found an old post on this in 2004, explaining that there is no such option, but perhaps the Chimera authors are open to changing their mind? After all, we are using Chimera to make ever more complex drawings. Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA United Kingdom lp212(a)cam.ac.uk tel.: 0044 1223 760469 https://www.bioc.cam.ac.uk/pellegrini-group/pellegrini-group @PellegriniLab

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Modification of paths
by Reza Khayat 27 Nov '19

27 Nov '19

?Hi, I've installed the headless version of Chimera and have realized that it inserts the location of the headless binary into the PATH variable. Unfortunately, I can't figure out what system file has been modified. I use a tcsh shell and the .cshrc is not modified. Any help in identifying the modified system file would be greatly appreciated. Thanks. Best wishes, Rez Reza Khayat, PhD Assistant Professor City College of New York Department of Chemistry New York, NY 10031

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Save pdb problem
by Rui Chen 25 Nov '19

25 Nov '19

Hello, I docked a ligand into a monomer, now I want to save a new pdb file. In the new pdb file, chian A will be docked monomer, chain B will be the chain B of homodimer. I already superimposed the two PDB files and deleted chain A of homodimer. I also used change chain ID to add chain IDs to the combined PDB file. However I got the following problems: 1. In my system, there are glycans (residue name: 0YB), *I cannot add chain ID to the glycans* (residue 209-216 belongs to chain A, residue 425-432 belongs to chain B) 2. In my system, I also have a small molecule docked in chain A, I realized only *the last line of the ligand was given a chain ID "h"*, is this a problem? 3. I want to *save these two PDB files as two chains, not two models* (actually it's a homodimer except for the ligand) 4. Can I manually *delete all the connections*? Looking forward to your reply. Best regards, Rui

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Cntrl+shift + left selection makes screen go blank
by Dominique Gutierrez 25 Nov '19

25 Nov '19

Hello, Cntrl+shift + left selection makes screen go blank where I only see the green box and the pdb or map disappears until releasing the mouse. Are there any settings that prevent that in chimera or any display settings? Best, Dominique Gutierrez

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Extract a chain in cryo-EM map
by bahareh behkamal 25 Nov '19

25 Nov '19

Dear secretariat, Would you please say to me how I can extract a chain in the cryo-EM map and save it separately as a ".mrc" file? For example, I need to select chain R in protein EMD-5030 which is attached at the following link. EMD-5030.map <https://drive.google.com/file/d/1ittGPj4s26H3AE2EAjXt5sSGSW4NbrQb/view?usp=…> I am grateful if you could help me regard this issue. Sincerely, Bahareh Behkamal Ph. D. Candidate of Computer Engineering Dept. of Computer Engineering - System Software Researcher in Structural Bioinformatics *Ph. D visiting student in Politecnico di Torino, Italy* Dept. of Applied Science and Technology [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=sig…> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=sig…> 11/25/19, 03:23:52 AM

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Re: [Chimera-users] How to make trimer by Chimara?
by Elaine Meng 23 Nov '19

23 Nov '19

Dear Wisoot Chanit, If you’re using ChimeraX there is another address: chimerax-users(a)cgl.ucsf.edu Besides the ChimeraX Modeller tool link I sent earlier > <http://rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> … there is also an example here <http://www.rbvi.ucsf.edu/chimerax/features.html#multichain-modeller> Also we are not the Modeller developers, so depending on the question you may need to look at the Modeller help at their website: <https://salilab.org/modeller/discussion_forum.html> Best, Elaine > On Nov 23, 2019, at 9:39 AM, Wisoot Chanit <wchanit(a)yahoo.com> wrote: > > Dear Dr.Eliane Meng, > > Thank you very much for your reply and recommendations, which are really helpful. I have tried using ChimeraX a few days ago. It is very simpler than Chimera. By following the instructions you recommended, I believe I can make it although it may take some time and effort as you mentioned. I used to use Modeller 5-6 years ago for my Ph.D. papers and now I need to go back to my knowledge. If I have questions, I will send it directly to chimera-users(a)cgl.ucsf.edu . > > Thank you very much again for this help. > > Wisoot Chanit > > On Sunday, November 24, 2019, 12:19:19 AM GMT+7, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > > Dear Wisoot Chanit, > It is recommended to send Chimera questions to chimera-users(a)cgl.ucsf.edu (CC’d here). > > As mentioned in the manual page, the Modeller interface in Chimera can only be used to make monomers. Although Modeller by itself can model multimers, the GUI to run it in Chimera is simpler and only has the most common options. > > So if you are using Chimera, you could first model a monomer and save it to a file. Then you could open 3 copies of that monomer model and match them onto the 3 chains in a trimer structure. There is a manual page for the Modeller tool in Chimera and also a tutorial with an example. See also the manual page on superposition (matching structures in 3D). > > <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/m…> > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/tutorials/dor.html> > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/superposition.html> > > Our newer ChimeraX program has an improved Modeller interface that can model a trimer, however, if the template is a trimer. So another possibility is to use the ChimeraX program instead of Chimera. > <http://www.rbvi.ucsf.edu/chimerax/> > <http://rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> > > Yet another possibility is to download Modeller and learn how to use it directly, but that would take more time and effort. > <https://salilab.org/modeller/> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > > > On Nov 23, 2019, at 6:10 AM, Wisoot Chanit <wchanit(a)yahoo.com> wrote: > > > > Dear Dr.Elaine Meng, > > > > I am a new user of Chimera and have been searching for methods to do comparative modeling of rotavirus structure. > > > > I have read your post (CCL: Monomer to Trimer), but I still questions. > > > > My aim is to make a homology modeling protein of VP7 protein of rotavirus using 3FMG pdb as a template. I do not know how to impose three monomers into the template. > > > > My amino acid sequence is > > > > Rotavirus G3 : > > TSTLCLYYPSEAATEINDNSWKDTLSQLFLTKGWSTGSVYFKEYTDIASFSVDPQLYCDYNVVLMKYDATLQLDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDATTFEEVATAEKLVITDVVDGVNHKLDVTTATCTIRNCKKLGPRENVAVIQVGGSDVLDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIIQAMSK > > > > Could you please guide me how I can find a protocol to make a homology model? I tried to follow the attached paper. > > > > Thank you very much. > > > > Sincerely, > > Wisoot Chanit > > > > > > > > > > CCL: Monomer to Trimer > > > > > > > > > <High prevalence of G3 rotavirus in hospitalized children in Rawalpindi, Pakistan during 2014.pdf> >

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Re: [Chimera-users] How to make trimer by Chimara?
by Elaine Meng 23 Nov '19

23 Nov '19

Dear Wisoot Chanit, It is recommended to send Chimera questions to chimera-users(a)cgl.ucsf.edu (CC’d here). As mentioned in the manual page, the Modeller interface in Chimera can only be used to make monomers. Although Modeller by itself can model multimers, the GUI to run it in Chimera is simpler and only has the most common options. So if you are using Chimera, you could first model a monomer and save it to a file. Then you could open 3 copies of that monomer model and match them onto the 3 chains in a trimer structure. There is a manual page for the Modeller tool in Chimera and also a tutorial with an example. See also the manual page on superposition (matching structures in 3D). <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/m…> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/tutorials/dor.html> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/superposition.html> Our newer ChimeraX program has an improved Modeller interface that can model a trimer, however, if the template is a trimer. So another possibility is to use the ChimeraX program instead of Chimera. <http://www.rbvi.ucsf.edu/chimerax/> <http://rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> Yet another possibility is to download Modeller and learn how to use it directly, but that would take more time and effort. <https://salilab.org/modeller/> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Nov 23, 2019, at 6:10 AM, Wisoot Chanit <wchanit(a)yahoo.com> wrote: > > Dear Dr.Elaine Meng, > > I am a new user of Chimera and have been searching for methods to do comparative modeling of rotavirus structure. > > I have read your post (CCL: Monomer to Trimer), but I still questions. > > My aim is to make a homology modeling protein of VP7 protein of rotavirus using 3FMG pdb as a template. I do not know how to impose three monomers into the template. > > My amino acid sequence is > > Rotavirus G3 : > TSTLCLYYPSEAATEINDNSWKDTLSQLFLTKGWSTGSVYFKEYTDIASFSVDPQLYCDYNVVLMKYDATLQLDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDATTFEEVATAEKLVITDVVDGVNHKLDVTTATCTIRNCKKLGPRENVAVIQVGGSDVLDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIIQAMSK > > Could you please guide me how I can find a protocol to make a homology model? I tried to follow the attached paper. > > Thank you very much. > > Sincerely, > Wisoot Chanit > > > > > CCL: Monomer to Trimer > > > > <High prevalence of G3 rotavirus in hospitalized children in Rawalpindi, Pakistan during 2014.pdf>

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Fw: To add hydrogen atoms for a dataset
by Williams, Joanne 21 Nov '19

21 Nov '19

-- JoAnne Williams | Executive Analyst to: Matt Jacobson, Professor and Department Chair Pam England, Professor Zev Gartner, Professor Tom Ferrin, Professor Department of Pharmaceutical Chemistry Wallace Marshall, Professor Center for Cellular Construction | Department of Biochemistry & Biophysics 600 16th Street, Room N372 | UCSF MC2200 | San Francisco, CA 94158 Phone: (415) 418-3079 | Email: joanne.williams(a)ucsf.edu ________________________________ From: 周盛福 <zhousf(a)szbl.ac.cn> Sent: Tuesday, November 19, 2019 1:33 AM To: chimera <chimera(a)cgl.ucsf.edu> Subject: To add hydrogen atoms for a dataset Hi all, I have used UCSF Chimera for several years and find that Chimera has a perfect behavior in adding hydrogen atoms for small molecules. It is easier to add wrong hydrogen atoms onto nitrogen heterocycles groups with other software, including openbabel, MGLTools, PyMol, etc. Now I want to add hydrogen atoms for a dataset, which contains more than 10 thousands ligands for virtual screening. And a great number of compounds in this dataset have nitrogen heterocycle groups. So I want to add hydrogen atoms for all these compounds by Chimera. When I try to run a script in Favorites > Command line by read a MOL, addh and delete the MOL in cycle. I found that the memory usage of Chimera keep growing although I have delete the previous MOLs. My question is: How can I avoid this problem while I want to handle numerous molecules with Chimera? If there is a way to run Chimera in a real terminal without run Chimera in graphic interface? Or Which bin file in Chimera_HOME can add hydrogen atoms for a molecule? Sincerely look forward to your reply. Thanks Best Shengfu Zhou 2019.11.19

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How to draw a longer vector in visualization mode
by Byrd, Robert A. (NIH/NCI) [E] 20 Nov '19

20 Nov '19

I would like to draw a vector that would extend the connection of two points in a model. This would allow better visualization. The current status is a line that joins between the centroid of a plane of atoms to another atom that is above the plane. I would like to extend this vector out into space for say 5 or 10 angstroms. This would allow visualization of the direction relative to the remainder of the molecule. All that I have been able to do is draw a line between the centroid and the atom. This does not give the perspective to other parts of the overall scene. In the attached image this would be the red bar connecting the centroid of the purple plane to the green atom. How would one extend this out 5-10 Angstroms? Ideas? Thanks Andy Byrd

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