- Chimera-users - RBVI Mailing Lists

molmap onGrid option
by Hernando J Sosa 18 Jul '24

18 Jul '24

Dear Chimera I am using the molmap command with the option onGrid but the results are not what I would have expected. With a loaded map (#0) and an atomic model(#1) The command: molmap #1 6.0 onGrid #0 generates a map with a voxel size of 6.768 even though the loaded map #0 has a voxel size of 0.846 Trying to force the voxel size with molmap #1 6.0 onGrid #0 gridSpacing 0.846 produces the same result as the onGrid option overrides the gridSpacing option. How can I produce a map using molmap that has exactly the same dimensions and voxel size of map #0? Thanks H. _

2 1

Internal Server Error. Can Not Download chimera 1.18
by Setyanto Md 17 Jul '24

17 Jul '24

Dear Chimera User and Development Team, I tried to download ucsf-chimera version 1.18. However, the message 500 Internal Server Error appears. Is this error from our internet network, or is it from the chimera server? Thank you ------- Setyanto Tri Wahyudi ------- Computational Biophysics Group, Department of Physics, IPB University - Indonesia Gedung Fisika Wing-S Lt.2 Jl. Meranti Kampus IPB Darmaga Bogor - 16680 Indonesia

2 1

Docking with auto dock fails for a ligand containing a Boron atom
by Patrone Marco 15 Jul '24

15 Jul '24

Dear All, I’m trying to dock a ligand containing a boronate substituent using Auto Dock Vina within Chimera v. 1.13.1 The process fails as the B in the pdb instance is not recognized for Boron and the following syntax error is printed “Parse error on line 27 in file "ligand.pdbqt": ATOM syntax incorrect: "B" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive” Is there any way to overcome this? Are there newer/different libraries that inlcude also Boron element I can update my ADV with? Many thanks for your time and best regards, marco -- Marco Patrone – PhD Biocrystallography Unit Division of Immunology, Transplantation, and Infectious Disease (DITID) DIBIT – San Raffaele Scientific Institute Via Olgettina, 58 20132 Milano Italy phone: +39 0226434921 fax: +39 0226434153 http://www.hsr.it/research/organzation/massimo-degano [https://p.hsr.it/5xmille/b2024.jpg]<https://www.5xmille.org/?utm_source=firmamail&utm_medium=email&utm_campaign…> CODICE FISCALE 07636600962 Scopri di più su www.5xmille.org<https://www.5xmille.org/?utm_source=firmamail&utm_medium=email&utm_campaign…> Rispetta l’ambiente: non stampare questa mail se non è necessario. Respect the environment: print this email only if necessary.

2 1

Covalent substrate modeling and minimization
by wh-kelvin.chung＠polyu.edu.hk 14 Jul '24

14 Jul '24

Good day I am a researcher studying antibiotic interaction and trying to make a model with a substrate covalently bound to the active site. There is a homolog with a crystal structure (PDB: 4KQO), and I am going to add the bound substrate in this pdb file to my target protein where the mode was generated by alphafold server. Although the workflow shall be simple, I still have some problems, could you kindly help? 1. Firstly, I would like to check whether the model of 4KQO is good enough for modeling, by examining the electron density map (open 4KQO, open 4KQO from eds). However, I found that it is a bit different from the tutorial (https://www.cgl.ucsf.edu/chimerax/docs/quickstart/index.html, pdb:1a0m) that the electron density of 4KQO did not cover the substrate molecule. I am totally ignorant in crystallography, so, how could I visualize the electron density of the substrate? by any symmetry operation / command so that I could check whether there is "electron density in the substrate" ? 2. I aligned 4KQO with the alphafold generated model, and I deleted the protein from 4KQO, and combined the two model, make a bond between the active residue with the substrate, however, I am not sure how to (1) check the bond length and angle is appropriately assigned, and (2) do energy minimization to reorientate side change to eliminate the crash with the substrate. Thank you very much for your help in advance Have a nice weekend

4 3

Capturing output of measure center command
by ldreher＠smith.edu 12 Jul '24

12 Jul '24

Hello, I am trying to write a python script to prepare proteins for molecular docking, and as part of that I want to be able to identify and save the center coordinates of each protein. using runCommand('measure center #0') works fine, but I am at a loss as to how to capture the output of that command. Ideally I would like to save the output as a string in python. Any advice on how to go about this would be appreciated! Thanks! Laura

2 1

Difference between command line and menus
by edith.gincel＠u-paris.fr 09 Jul '24

09 Jul '24

Dear all I am trying to check contacts between ligands and protein. I tried to use the command line, to be able to do it semi-automatically, but I don't find any contact. When I use the command line, I find contacts. Has someone experienced such problems? Thank you for your help

2 7

Stereo in ChimeraX
by Engelhardt, Peter 01 Jul '24

01 Jul '24

Hi chimera team, We can’t get any stereo to work in ChimeraX though several trials. In the earlier Chimera all worked perfectly. We are especially interested in red-cyan stereo as it’s most suitable for a large public and easy to use even with colors. Could you please let us know how to install e.g. red-cyan stereo for ChimeraX. We thank you in advance Cheers Peter __________________________ Peter Engelhardt PhD., Docent Adjunct Professor in Molecular Genetics Unit of Molecular Electron Tomography and Nanoscopy Nanomicroscopy Center (NMC), Otanano Aalto University, School of Science and Technology, Puumiehenkuja 2, FI02150 Espoo Finland Mobil Phone: +358 400193342 Email: Peter.Engelhardt(a)Helsinki.Fi<https://webmail.helsinki.fi/horde/imp/dynamic.php?page=message&buid=2535&ma…> Email: Peter.Engelhardt(a)Aalto.Fi<mailto:Peter.Engelhardt@Aalto.Fi> Sent from my iPhone

2 1

script for comparing surfaces bits
by chiarini＠takisbiotech.it 24 Jun '24

24 Jun '24

Dear all, I'm trying to come up with some method to compare surfaces of the same protein area over some trajectory. A simple RMSF doesn't cover the analysis as a roto-traslation of some parts might retain the surface form and shape, whereas a residue might have a complete rearrangement of its surrounding without undergoing large RMSF changes. Some software based on Masif are available, tough they do not confront between trj frames. Are there any turnarounds in chimera to do this? A function similar to RMSD but for surfaces that maybe could be emplyed in this specific case? Thank you all, Valerio Chiarini -- Dr. Valerio Chiarini _Senior Scientist_ Proteins & Monoclona Antibodies Department b Takis Biotech c/o Tecnopolo Via di Castel Romano, 100 00128 Rome, Italy Tel.: +39 06-50576077 Fax: +39 06-50576710 Email: chiarini(a)takisbiotech.it Web: http://www.takisbiotech.it 196/03_ _Le informazioni contenute in questa comunicazione e gli eventuali documenti allegati hanno carattere confidenziale, sono tutelate dal segreto professionale e sono ad uso esclusivo del destinatario. Nel caso questa comunicazione Vi sia pervenuta per errore, Vi informiamo che la sua diffusione e riproduzione C( contraria alla legge e preghiamo di darci prontamente avviso e di cancellare quanto ricevuto. __Grazie._ _This e-mail message and any files transmitted with it are subject to attorney-client privilege and contain confidential information intended only for the person(s) to whom it is addressed. If you are not the intended recipient, you are hereby notified that any use or distribution of this e-mail is strictly prohibited: please notify the sender and delete the original message. __Thank you._

2 1

(no subject)
by furkan calapoğlu 20 Jun '24

20 Jun '24

How can i do organometalic ligand and protein docking ?

2 1

Score decimals question
by VALERIA MARIA CARRILLO RAMIREZ 19 Jun '24

19 Jun '24

Hi, I'm doing a work for college and my professor is asking for an analysis via Autodock Vina. However I have to calculate scores and the program is giving them with only one decimal and I need to report the values with 3 decimals. How can I change that? Thanks a lot :)

2 1