December 2022 - Chimera-users - RBVI Mailing Lists

Question about Model Loops Option in Chimera
by Ecem Güngör 14 Dec '22

14 Dec '22

Hello, I have a protein crystal structure where some regions are not resolved in the crystal. Therefore, I want to predict and fill these regions, without touching the rest, by using the Model Loops/Refine Structure option of Modeller in Chimera. When I select the non-terminal missing structure as a model and standard as a loop modeling protocol, some atoms in the rest of the structure are shifted from the original positions. However, I want to keep them as they are. Here I would like to ask what standard loop modeling protocol corresponds to. Does it also refine or optimize the structure as a whole? What does it actually correspond to? Any help would be appreciated. Thanks. Ece

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Issues with software in complex building
by Kumar Pratyush 07 Dec '22

07 Dec '22

Hello Sir/Mam, I am not able to save complex of docked output.pdbqt and protein.pdbqt as save button is not getting active. I used to do the same protocol earlier with ease but now not able to execute. I tried by uninstalling and re-installing but still things are not working smoothly. Please help. Thanks & Regards Kumar Pratyush (Dr.) Assistant Professor, Department of Pharmaceutical Chemistry, Contact :- +91-7709714926 Email-<mailto:Email-aherkiran22@gmail.com> kumar.pratyush(a)svkm.ac.in Shri Vile Parle Kelavani Mandal's Institute of Pharmacy, Survey No. 499, Plot No- 03, Behind Gurudwara, Mumbai – Agra National Hwy, Dhule, Maharashtra 424001 Phone : 02562-297802 https://svkm-iop.ac.in/ Vision of Institute: To pursue excellence in pharmaceutical education and research to develop competent professionals

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Question: How to find the area of hydrophobic interaction?
by Kenji MATSUI 06 Dec '22

06 Dec '22

Dear Chimera I am sorry to interrupt your busy schedule. My name is Matsui, and I am a second-year master's student at a Japanese university. Thank you for taking time out of your busy schedule to respond to my question the other day. We are investigating hydrophobic interactions between protein and ligand. ,but how can I display the following? distance between faces:show how many Å2 are within Å of each other. I found a hydrophobic contact, but does it work well in my case? https://www.cgl.ucsf.edu/pipermail/chimera-users/2012-February/007236.html Please confirm. --------------------------------------------------------------------------- Kenji Matsui Graduate School of Tokyo University of Agriculture and Technology M2 2-24-16, Nakamachi, Koganei-shi, Tokyo 184-8588, Japan Mail: s214903z(a)st.go.tuat.ac.jp

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Missing bonds
by Naima syed 06 Dec '22

06 Dec '22

Hello, I have one question that when i checked the hydrogen bonds of my original and docked (control) file, 2 bonds are missing. When I checked the distance between them, it is less than 3.40 angstroms. Can you please tell me the reason why these bonds are not showing in the Chimera. Thank you.

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Issue while importing Chimera's runCommand module
by Noe Robert 06 Dec '22

06 Dec '22

Good morning, I'm trying to use a python script for ChimeraX version 1.5, to automate mutageneses on a specific protein. As a first try, it looks like this : from chimera import runCommand as rc rc("open " + "hERGts_compiled.pdb") rc("color red") rc("surf"); So it refers to the chimera module for the runCommand. I tried to install it on Python through the command pip but it failed : ################################# Example of my shell while trying to install chimera module ####################### PS C:> python3 -m pip install chimera Collecting chimera Using cached chimera-0.4.7.tar.gz (355 kB) Preparing metadata (setup.py) ... error error: subprocess-exited-with-error �� python setup.py egg_info did not run successfully. �� exit code: 1 �t��> [9 lines of output] Traceback (most recent call last): File "<string>", line 2, in <module> File "<pip-setuptools-caller>", line 34, in <module> File "C:\Users\CE PC\AppData\Local\Temp\pip-install-cfq97mii\chimera_bd7187074876462a9782eded8cb3a816\setup.py", line 1, in <module> import ez_setup File "C:\Users\CE PC\AppData\Local\Temp\pip-install-cfq97mii\chimera_bd7187074876462a9782eded8cb3a816\ez_setup.py", line 170 print "Setuptools version",version,"or greater has been installed." ^ [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. error: metadata-generation-failed �� Encountered error while generating package metadata. �t��> See above for output. note: This is an issue with the package mentioned above, not pip. hint: See above for details. ###################################################################################################### So it looks like the temporary file generated has an error that doesn't allow the installation of the module, and so I cannot use any command from my script as runCommand is not recognized. There seem to be no mention of this issue in the mail archive but one colleague encountered the same problem, which I find strange. Do you have an idea on how to solve this issue ? Thank you and have a great day, No�� Robert, Fifth-year student in bioengineering, minor in Bioinformatics and Modelling, at engineering school Polytech Nice Sophia, France Phone : +33 7 81 00 52 02 "let's limit the use of our resources and lighten our mails"

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Chimera-users December 2022