- Chimera-users - RBVI Mailing Lists

Inquiry about hydrogen bond analysis- important
by Mohamed S. Nafie 08 Jan '18

08 Jan '18

Chimera team. I made the hydrogen bond analysis for the co-crystallized ligand for 1DB1 receptor. it makes on the PDB 6 hydrogen bonds through both oxygen and hydrogen of the hydroxyl group (three of both) with the amino acids residues in the binding site, Also chimera forms 6 but through oxygen of hydroxyl group only. This my first question why? The second question is the structure of the Co crystallized Ligand is not correct, when I adjust the bond order of it by Maestro and save it as pdb and reopen it by Chimera, it forms only two hydrogen binds why? Please try to help me in this question, because I need it necessary Thanks Mohamed S. Nafie Assistant lecturer Chemistry Department, Faculty of Science, Suez Canal University Ismailia, P.O(41522), Egypt Mobile: +201065072524

2 1

regarding opening mouth or poc file on chimera
by Ming 05 Jan '18

05 Jan '18

Hi Chimera team, I have a quick question regarding opening CASTp file on Chimera. I downloaded the pdb file together with mouth and poc file and saved them in the same folder. I also made sure the names are consistent among these files. However, I am still getting error messages as following. Error reading 3mbg.poc: ValueError: Mouth info header missing or IDs not consecutive File "/home/ming/.local/UCSF-Chimera64-1.11.2/share/CASTp/__init__.py", line 88, in processInfoFile " IDs not consecutive" % label.capitalize()) See reply log for Python traceback. I looked up the Chimera manual online and it looks pretty straight forward to open either the mouth or poc file but I am not sure why I keep getting the error messages. Any help will be appreciated. Thanks, Ming

2 1

How to set volume view step size in "vop morph" command
by Zheng Liu 04 Jan '18

04 Jan '18

I want create a morph volume between 2 maps (#0, and #1), as a command I wrote:vop morph #0,1 step 1 playStep 0.04 frames 200 step 1 However, the new model #4 morph was display in step "8", not step "1" in the volume view window. How to set the step size in the vop morph command? Thanks!

2 1

Chimera software error
by محمد عوض على خالد 02 Jan '18

02 Jan '18

Hello everyone. I am interested in using the builtin vina docking tool in Chimera. I get stuck several times at the following Error: ( Running AutoDock Vina for 5x5d failed; see Reply Log for more information: Application stderr ----- 'C:\Program' is not recognized as an internal or external command, operable program or batch file. ----- Application stdout) I check for several tutorials but got the same error, the version I used is Chimera 1.12 and Ulpha version 1.13 in windows 10 platform (64bit) Thank you? Mohammed Khalid Department of Chemistry University of Taif Saudi Arabia ' ________________________________ هذه الرسالة ومرفقاتها (ان وجدت) تمثل وثيقة سرية قد تحتوي على معلومات تتمتع بحماية وحصانة قانونية, ان لم تكن الشخص المعني بهذه الرسالة يجب عليك تنبيه المرسل بخطأ وصولها إليك وحذف الرسالة ومرفقاتها (إن وجدت) من الحاسب الالي الخاص بك ولايجوز لك نسخ هذه الرسالة او مرفقاتها (إن وجدت) أو اي جزء منها أو البوح بمحتوياتها لأي شخص أو استعمالها لأي غرض علما بأن الإفادات والاراء التي تحتويها هذه الرسالة تعبر فقط عن رأي المرسل وليس بالضرورة رأي جامعة الطائف ولا تتحمل جامعة الطائف أي مسئولية عن الأضرار الناتجة عن أي فايروسات قد يحملها هذا البريد . The information in this email and in any files transmitted with it is intended only for the addressee and may contain confidential and/or privileged material. Access to this email by anyone else is unauthorized. If you receive this in error, please contact the sender immediately and delete the material from any computer. If you are not the intended recipient, any disclosure, copying, distribution or any action taken or omitted to be taken in reliance on it, is strictly prohibited. Statement and opinions expressed in this e-mail are those of the sender, and do not necessarily reflect those of the Taif University. '. If the disclaimer can't be applied, attach the message to a new disclaimer message. ' ________________________________ هذه الرسالة ومرفقاتها (ان وجدت) تمثل وثيقة سرية قد تحتوي على معلومات تتمتع بحماية وحصانة قانونية, ان لم تكن الشخص المعني بهذه الرسالة يجب عليك تنبيه المرسل بخطأ وصولها إليك وحذف الرسالة ومرفقاتها (إن وجدت) من الحاسب الالي الخاص بك ولايجوز لك نسخ هذه الرسالة او مرفقاتها (إن وجدت) أو اي جزء منها أو البوح بمحتوياتها لأي شخص أو استعمالها لأي غرض علما بأن الإفادات والاراء التي تحتويها هذه الرسالة تعبر فقط عن رأي المرسل وليس بالضرورة رأي جامعة الطائف ولا تتحمل جامعة الطائف أي مسئولية عن الأضرار الناتجة عن أي فايروسات قد يحملها هذا البريد . The information in this email and in any files transmitted with it is intended only for the addressee and may contain confidential and/or privileged material. Access to this email by anyone else is unauthorized. If you receive this in error, please contact the sender immediately and delete the material from any computer. If you are not the intended recipient, any disclosure, copying, distribution or any action taken or omitted to be taken in reliance on it, is strictly prohibited. Statement and opinions expressed in this e-mail are those of the sender, and do not necessarily reflect those of the Taif University. '. If the disclaimer can't be applied, attach the message to a new disclaimer message.

2 1

Coloring specific amino acid residues in Chimera
by Mariano Carossino 27 Dec '17

27 Dec '17

Hi, I have two trimer structures for the VP7 protein of two different rotavirus strains and I would like to highlight specific amino acid changes between these two. Could you please indicate me how can I color the amino acid residues that differ between these two structures using Chimera? Thank you, MC

2 1

B-factor values
by ARMIN HODAEI 25 Dec '17

25 Dec '17

Dear Chimera Users, I am trying to define new attributes in Chimera, and I have written a new set of scores for every residue (for b-values) but after adding I get this error message. It seems that I have to change the numbering of the residues on the PDB, to get correct colors. Sincerely, -- Armin Hodaei Department of Physics, Faculty of Arts and Sciences Koc University, Istanbul

2 1

Electrostatic Potential
by chemocev marker 21 Dec '17

21 Dec '17

Hi I am just calculating the Electrostatic Potential, and I wanted to know your opinion which force field is better for metallo proteins.And what is criteria to choose and not to choose the pKA... As I am doing the reaction at different pH and what I see in the PDB the proteins are crystallized at different pH then the reaction conditions. Structures are solved at low pH but the reactions are done at high pH. best Jiri

3 5

box cut out is not a cube!
by Dieter Blaas 20 Dec '17

20 Dec '17

Dear all and Elaine, I have an mrc volume of 450 x 450 x 450 px, put a marker at a particular location and cut out a box with 'Box around selected atoms with padding 60'. However, Chimera shows me the boxed volume as 124 x 123 x 124. I understand that the higher value must result from the voxel size being 0.97 A/px, so the dimensions would be 123.71 x 123.71 x 123.71 or anything similarly rounded. BUT why are the dimensions in x,y,z different and the box not exactly cubic? I noticed that it might have to do with centering but I do not understand how I can cut out a 'really' cubic box! Thanks for help, best, Dieter ------------------------------------------------------------------------ Dieter Blaas, Max F. Perutz Laboratories Medical University of Vienna, Inst. Med. Biochem., Vienna Biocenter (VBC), Dr. Bohr Gasse 9/3, A-1030 Vienna, Austria, Tel: 0043 1 4277 61630, Fax: 0043 1 4277 9616, e-mail: dieter.blaas(a)meduniwien.ac.at ------------------------------------------------------------------------

2 5

Question about docking in Chimera
by Ulrich, Rebecca 20 Dec '17

20 Dec '17

Hello, I am trying to do some docking studies in chimera and I have been following a protocol given to me in a drug discovery class that walks me through the dock prep and autodock vina options in chimera. I have tried to run some docking and it will tell me "execution complete- check outputs to verify successful execution" but I don't get any popups with any information about the docking. Is there a way to get the docking values to show? I have done this assignment before and didn't have issues, but now as I am redoing it to prep for some other docking studies, I can't get it to work. Thanks, Rebecca

2 1

Re: [Chimera-users] [Chimera] Failure preparing structure for Autodock Vina
by Elaine Meng 20 Dec '17

20 Dec '17

Dear Jutapat, The chimera-users address (CC’d here) is recommended for questions, for your future reference. Email to me only might fall through the cracks. It is hard to tell what the problem is without having your data, but the message says it cannot figure out the atom type of some atom Ha, so maybe the hydrogen atoms in your input structure have weird names or the names are in the wrong columns of the file. You might try deleting all hydrogens (e.g. command: delete H) before running the tool. However, if that doesn’t work you probably need to correct some error in your input file (the file format or atom names in the file). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 20, 2017, at 1:30 AM, Jutapat Romsuk <jutapat_rom(a)bio.eng.osaka-u.ac.jp> wrote: > > My problem is show below > Wrote prteinA.receptor.pdb > Traceback (most recent call last): > File "/Applications/Chimera.app/Contents/Resources/share/vina/ws.py", line 393, in prepareReceptor > execfile(scriptPath, d) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/AutoDockTools/Utilities24/prepare_receptor4.py", line 172, in <module> > delete_single_nonstd_residues=delete_single_nonstd_residues) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/AutoDockTools/MoleculePreparation.py", line 533, in __init__ > version=version, delete_single_nonstd_residues=delete_single_nonstd_residues) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/AutoDockTools/MoleculePreparation.py", line 140, in __init__ > self.addCharges(mol, charges_to_add) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/AutoDockTools/MoleculePreparation.py", line 226, in addCharges > chargeCalculator.addCharges(mol.allAtoms) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/MolKit/chargeCalculator.py", line 80, in addCharges > babel.assignHybridization(atoms) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/PyBabel/atomTypes.py", line 127, in assignHybridization > a.babel_atomic_number = self.get_atomic_number(a.babel_type) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/PyBabel/atomTypes.py", line 103, in get_atomic_number > (name,_name) ) > ValueError: Could not find atomic number for Ha Ha > Receptor preparation for AutoDock Vina failed; please look inReply Log to see error messages. > cannot prepare receptor for AutoDock Vina; please look in Reply Log and/or run Chimera with --debug flag to see errors. > > I would like to know how to fix this problem. Help me please. > > --------------------------------------------------------------------------------------- > Jutapat ROMSUK > Biotechnology Global Human Resource Development Program > > Cell Technology Laboratory > Department of Biotechnology, Graduate School of Engineering, Osaka University > C2-111, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan > Laboratory phone: +81-6-6879-7423 >

1 0