- Chimera-users - RBVI Mailing Lists

Create a protein model using Chimera?
by Maja Divjak 18 Oct '13

18 Oct '13

Hello Chimera, I have looked high and low for the propeptide domain of IL-1 beta, but it does not exist as a PDB. I was therefore wondering what is the best approach to generating a 3d structure for the propeptide domain using the protein sequence and Chimera? If you could please outline a possible process, I would very much appreciate it. I see you have tutorials for comparative modeling, but in this case there is nothing to compare it to except other homologous sequences from the IL-1 family. I look forward to your reply! Thank you and best wishes, Dr Maja Divjak, WEHI, Melbourne, Australia ______________________________________________________________________ The information in this email is confidential and intended solely for the addressee. You must not disclose, forward, print or use it without the permission of the sender. ______________________________________________________________________

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Re: [Chimera-users] Cross-section question
by Tom Goddard 18 Oct '13

18 Oct '13

Hi Lawrence, Sure it is easy to see plane 72. Use the Volume Viewer dialog, show the planes panel (menu Features / Planes), press the "One" plane button in that panel and set the plane number entry field to 72. To assure you see the full resolution data make sure "Step" is set to 1 above the volume dialog density map histogram, and that "depth" is set to 1 in the Planes panel. This and other Chimera density map features are described in the Chimera guide to volume data display http://www.cgl.ucsf.edu/chimera/data/tutorials/volumetour/volumetour.html Tom On Oct 18, 2013, at 10:09 AM, "Tartaglia,Lawrence J" wrote: > Hi Tom, > > Thank you for getting back to me. I should have been a bit more clear. What I want is the exact "central" section. I'm not sure if you are familiar with cryo-electron microscopy? I used a box size of 143 pixels to box my virus particles. What I would like to see if image 72 (central section) of my reconstruction. Is there a way to do that? I've attached an image of an example central section (left hand side) using the program IMOD. I'm sorry for the confusion... > > Best, > > Lawrence > > > On Thu, 17 Oct 2013 09:43:43 -0700, Tom Goddard wrote: >> Hi Lawrence, >> >> I'm not sure what you mean by "exact cross-section". Do you mean >> aligned to the virus map grid axes? If so the Orient button at the >> bottom of the volume viewer dialog will do that. But probably it is >> better to simply specify which planes to show using the Region Bounds >> panel of the volume viewer dialog (Features menu) - specify a z range >> 120 125 1 to show planes 120 to 125 using step 1 (i.e. every plane). >> This will be better than using clip planes. >> >> Tom >> >> >> On Oct 16, 2013, at 11:35 AM, "Tartaglia,Lawrence J" wrote: >> >>> Hello, >>> >>> I have a cryoEM map of a virus that I'm visualizing in chimera. I'd like to get a perfect cross-section of the map that I can use for publication. I've used the "side view" tool, but I can't get an exact cross-section. Are there any options to achieve this? >>> >>> Thanks! >>> >>> Best, >>> >>> Lawrence >>> -- >>> Lawrence J. Tartaglia, Ph.D. >>> Postdoctoral Scientist >>> Agbandje-McKenna Lab >>> Department of Biochemistry and Molecular Biology >>> College of Medicine, University of Florida >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >>> > > -- > Lawrence J. Tartaglia, Ph.D. > Postdoctoral Scientist > Agbandje-McKenna Lab > Department of Biochemistry and Molecular Biology > College of Medicine, University of Florida<Screenshot-1.png>

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Cross-section question
by Tartaglia,Lawrence J 17 Oct '13

17 Oct '13

Hello, I have a cryoEM map of a virus that I'm visualizing in chimera. I'd like to get a perfect cross-section of the map that I can use for publication. I've used the "side view" tool, but I can't get an exact cross-section. Are there any options to achieve this? Thanks! Best, Lawrence -- Lawrence J. Tartaglia, Ph.D. Postdoctoral Scientist Agbandje-McKenna Lab Department of Biochemistry and Molecular Biology College of Medicine, University of Florida

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Normal to the plane of the aromatic ring at the centroid
by Pande, Ajay K 16 Oct '13

16 Oct '13

How would I draw a normal to the plane of an aromatic ring, at its centroid? Thanks Ajay Pande

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(no subject)
by edward el chamy 15 Oct '13

15 Oct '13

Hey i am a student using chimera 1.8 i have a question: how we find on a specific chain the different interaction domains? Thanks a lot

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Fwd: setting or hardware problem?
by Chao Wang 14 Oct '13

14 Oct '13

Hi, chimera users I am starting to use ucsf chimera to analysis protein structure recently. It is an excellent software, and I have no problem using it at school. But when I try to use it on my other pc at home. It doesn't work properly. The ribbon looks flat and dull, not a 3D looking anymore, like the situation showed in pic1 and pic2. My hardwares: School PC: win7 64 bit,cpu E5-1606, Nvidia Quadro 5000, 4G Home PC: win7 64 bit, cpu i5-2500k, AMD Radeon HD6700, 8G I know the video card of school's pc is much better, but I checked the hardware list. HD6700 is also compatible. Can anyone tell me what is wrong? I really appreciate it. [image: Inline image 1] [image: Inline image 1] Jack Wang

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Chimera commands to record MD movies
by psu4＠uic.edu 11 Oct '13

11 Oct '13

Dear Chimera, Since we run a lot of Amber MD simulation in remote clusters, we wonder if there is any Chimera command that can record the Amber MD trajectories remotely and save them as avi (or any other movie file formats)? If this is feasible, then we don't have to download all the trajectories to local and make the trajectory movies manually. We have searched the Chimera user manual but didn't see any command. If there are related commands which we didn't see, please forgive us : ) Thanks. * There is a way to activate X11 forwarding and use remote Chimera GUI to do this, but it's extremely slow and prone to freeze the computer. Cheers, Henry

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font size in pull-down menus
by Boaz Shaanan 09 Oct '13

09 Oct '13

Hi, Is there a way to change the font size of the pull-down menus? For some reason on the Windows (XP) v.1.5.1 they seem smaller to me. Nothing in terms of graphics (or my eyesight) has changed since I upgraded to 1.5.1 recently. Thanks, Boaz Thanks, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan‎

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Packaging sessions
by Amedee des Georges 08 Oct '13

08 Oct '13

Dear Chimera, Currently, Session saves don't save volume data, only link to them, which is an issue whenever one of those links is broken or when one wants to send a whole session to someone else. Would it be possible to have an additional saving option that could be called "Package session" (like in InDesign), where a folder is created and all the files associated to the session saved in it. This way, people could zip and send the package by email, or package their important sessions to make sure not to lose them, or just to move them around. By advance, many thanks, Amedee -- Amedee des Georges Frank lab Howard Hughes Medical Institute Dept. of Biochemistry and Molecular Biophysics 650 W 168th St, P&S Black Building room 221 New York, NY 10032 (T) 212 305-9527 (F) 212 305-9500 (E) ad2720(a)columbia.edu http://franklab.cpmc.columbia.edu

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want to converge 20 pdb files of a trimer
by ashok rout 07 Oct '13

07 Oct '13

Hi, I have a nmr structure of a protein which is a trimer. I want to converge 20 pdb files of the trimer, by Chimera. And also want to converge a specific region of the 20 pdb files of the trimer. Can you please assist me how to do this?? Thanks, Ashok -- thanks & regards, Ashok

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Structural Allignment in Chimera
by Syeda Hira Batool 06 Oct '13

06 Oct '13

Hello I want to know how chimera does Structural allignment. I am writing a python script to allign protein structures(from MD simulations) and eventually calculate RMSD. Please can anyone provide me a source code or a helping material.Thanx in advance. Hira Batool Student of BS-Bioinformatics Biosciences Department COMSATS Institute of Information Technology Islamabad, PAKISTAN

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info pivotting on a single atom
by Christian Martinoli 04 Oct '13

04 Oct '13

dear all, I have troubles in setting the center of rotation on a single atom of my model. i'm working with the command line to build up a short clip at the end.what i would need is pivotting the whole model on the three axes, rather than in 2D as seems work with cofr command. any help? Thanks in advance Christian -- Christian Martinoli University Of Pavia Dept. of Biology and Biotechnology "Lazzaro Spallanzani" Structural Biology Lab. Via Ferrata 1, 27100 Pavia Italy

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command line to define a plane
by Jean Didier Pie Marechal 03 Oct '13

03 Oct '13

Dear all, is there a way to define a plane from the command line. Something that would work providing a list of atoms or a selection. Cheers, JD Dr. Jean-Didier Maréchal Associate Professor The Computational Biotechnological Chemistry Team Unitat de Química Física Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: JeanDidier.Marechal(a)uab.es www: http://asklipio.qf.uab.es

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Re: [Chimera-users] Question about multi align viewer
by Elaine Meng 03 Oct '13

03 Oct '13

On Sep 20, 2013, at 9:33 AM, Sean Connell wrote: > Hello I was wondering if it is possible to calculate conservation statistics using only subsets of the aligned sequence. The reason I ask is that in my alignment I have differently families of proteins that have slightly different functions and I would like to highlight residues that are conserved in one subset but not in the other? > Hi Sean, Not directly. I believe you would have to create alignments of just those subsets. You could do that with some other program (including text-editor) before opening the alignment in Chimera, or you could do it in Chimera. Of course, keep the original file with the full alignment too! To edit in Chimera, open the full alignment and then from the sequence window menu choose "Edit... Delete Sequences/Gaps" and in the resulting dialog, choose which sequences to delete. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/f…> <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/m…> You can then continue working with the subset alignment in Chimera, including saving it to a new file (sequence window menu "File... Save As"). 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 P.S. your original message was in an attachment, which was kind of weird, but I could view it by just clicking the attachment

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Stereoscope viewing
by Thompson, Matthew K 02 Oct '13

02 Oct '13

Can anyone recommend the best camera settings for stereoscope glasses? Mine just don't seem to turn out right.

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electrostatic surface calculation
by Ursula Schulze-Gahmen 02 Oct '13

02 Oct '13

I calculated the coulombic surface and the electrostatic surface for my molecule. They show a significant difference in the shape of a small surface area. For the electrostatic surface, I converted the pdb file into a pqr file using the pdb2pqr called from chimera. Then I ran APBS also from within Chimera. When I display this surface it exhibits a strong protrusion in an area where there is no side chain. This protrusion is not present in the Coulombic surface. Any idea where this is coming from? Thanks Ursula -- Ursula Schulze-Gahmen, Ph.D. Assistant Researcher UC Berkeley, QB3 356 Stanley Hall #3220 Berkeley, CA 94720-3220

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how to write script that can run chemera command
by 张海平 30 Sep '13

30 Sep '13

Dear professor: I find a command "delete ligand" can delete ligand from a protein. Then I have thousands of protein contain ligands, how can I write a script to do this command automotically, Thanks for your kindly help. Best regard Haiping Zhang

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Editing Question
by Kirk Moldoff 30 Sep '13

30 Sep '13

Hi, I'm working with a pdb model 3ALQ. It is a Tumor Necrosis Factor and its TNFR receptor. I'd like to be able to turn off the bound TNF. Or select it for deletion. Can't figure how to do this. Any suggestions? Ultimately I'd like to be able to save just the TNFR as a .pdb file. Thanks, Kirk -------- Kirk Moldoff www.galeriekirk.com 609-252-9479

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Generating a PDB file
by Nathalia Varejão 27 Sep '13

27 Sep '13

To whom it may concern, I'm using the chimera to visualize a protein ligand docking, but I want to save the best model as a PDB file that I can use anywhere to perform other analysis, is it possible? For example, the pdb that I saved by the chimera do not open in PyMol viewer... Can you help me? Nathalia

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STL file questions
by David Gene Morgan 26 Sep '13

26 Sep '13

Hi, I have a couple of questions about the chimera STL files. I tried to open one using chimera to determine whether they contain any color information, but I wasn't able to open the file I just wrote. I don't care about that, but I would like to know if they contain color information. Is there any way to control the degree of tesselation when writing an STL file? In other words, some STL files are huge because they contain huge numbers of triangles (and some 3d printers can't handle overly large files). I am wondering whether it is possible to control the size of the output files, which is effectively asking if it is possible to control the number of triangles in the file, how finely sampled the model is, etc. (however one wants to describe that property). Finally, as I understand STL files, they are usually "unscaled" (i.e., the co-ordinate system describing the vertices of the triangles doesn't have fixed length units). Is that true for the STL files chimera creates? If I wanted to create two models with an accurate reflection of their relative atomic sizes, are there tricks I will need to employ? -- David Gene Morgan Electron Microscopy Center 320C Simon Hall IU Bloomington 812 856 1457 (office) 812 856 3221 (3200) http://bio.indiana.edu/~cryo

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Calculating SAS areas for selected residues for a whole trajectory of structures
by Harald Lanig 24 Sep '13

24 Sep '13

Dear Chimera users, I am currently using chimera to calculate the solvent accessible surface for several selected residues of a single structure (I am using the Attribute calculator with the formula sum(atom.areaSAS) to do this). Is there a way to apply this to a set of structures coming from a molecular dynamics trajectory? I am interested in how the solvent accessible surface of a set of residues changes during the simulation. Any hint is highly appreciated! Best wishes, -Harald -- ------------------------------------------------------------------------ PD Dr. Harald Lanig Universitaet Erlangen/Nuernberg Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 harald DOT lanig AT fau.de Fax +49(0)9131-85 26565 http://www.chemie.uni-erlangen.de/lanig ------------------------------------------------------------------------

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Building DNA along A PBD Using RNA command
by Joshua Carter 23 Sep '13

23 Sep '13

Hi, I'm working on a project in chimera that involves modeling the binding of a RNA-guided protein complex to a double stranded piece of DNA. What I need to do is be able to is either match a DNA pdb to the existing RNA pdb I have or build one using the rna command in chimera. I know there is a path command, is there any way I could specify that to build along a pdb I have already? Or am I just barking up the wrong tree entirely? Thanks,Josh

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Question about multi align viewer
by Sean Connell 20 Sep '13

20 Sep '13

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selecting a specific residue
by Elaine Meng 19 Sep '13

19 Sep '13

On Sep 18, 2013, at 8:53 PM, Serina Doolittle <serinadoolittle(a)me.com> wrote: > Hi again, > > So now i have another question... > I have selected the ligand because that is what my research mentor and I are interested in (the active site and ligand binding etc.) however, when i select "ligand" it also high lights other molecules around the protein, more around the surface, like butanol - how can i just select the ligand NADPH and not have to select the other small molecule ligands that are not part of the active site of the protein? can i do that? > > Serina Doolittle > Thanks! > Hi Serina, The "ligand" detection uses automatic rules and won't always get what you expect, but there are many other ways to select a specific residue. For example, you can select by residue name and/or number, or with the mouse in the Chimera window. With mouse: Ctrl-click on some atom selects it, and then keyboard up arrow will promote the selection to the whole residue. With command: specify residue name or number, e.g. select :nad select :254.a … would select residue named NAD, or residue 254 in chain A respectively. How do you find out the residue name or number? One way is by hovering the mouse over some atom or bond in the residue, which will pop up a balloon that shows atom name, residue name, and residue number. With menu: Select… Residue… allows selecting by name (all the residue names present will be listed in the menu). NADPH might have residue name NAP, NAD or something like that, since PDB files have 3-letter residue names. That would select all residues of that type, so you'd probably want to use one of the other methods if there are multiple NADPH molecules and you only wanted to select a particular one. Manual pages on selection and command-line atom specification: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/selection.html> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/frameatom_spec.html> Also, you may want to look through the "getting started" tutorial to become more familiar with Chimera. <http://www.rbvi.ucsf.edu/Outreach/Tutorials/GettingStarted.html> 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

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Hello
by A Amiri 19 Sep '13

19 Sep '13

Hello. I have a problem with chimera! i want to join two pdb file together by C-N peptide bond. Actually this is a modeling of a fusion protein that one part of its, is a protein and another part is a linker. I need a complete structure. I select the carbon atom from one model and nitrogen atom from another model. I use the "build structure<join modesl" menu for this purpose but the "apply" button is inactive still and i don't know how i can activate it! please help me. ________________________________

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