February 2008 - modeller_usage

loop refinement with disulfide patch
by M. Seigneuret 29 Feb '08

29 Feb '08

Dear Modeller Collegues, After sticking for a long time to the old TOP language, I am trying to switch to Python because I need to use some of the high-end Modeller features such as dope_loopmodel. Here is my problem : I want to refine several loops in an existing model using dope_loopmodel. Some of the loops have disulfide bridges with the rest of the model or between themselves (the disulfides do not exist in the template). A previous case of using restraints or patches in loop refinement already appeared in the discussion list but there, loopmodel was used on the fly after automodel so that the redefined patches and restraints automodel subclasses were active during loop refinement. What happens when one uses only loopmodel or dope_loopmodel to refine an existing model ? I suppose it is possible to import patches subclasses from automodel. I tried to fiddle but got nowhere. Could somebody help me ? To make myself clear, I am pasting below an example (on one loop) of what I was doing with the old TOP language (it worked, at least computationally). Thanks in advance for your help. Best regards. Michel -- Michel Seigneuret Institut Cochin, U567-UMR8104 Département de Biologie Cellulaire 22 rue Méchain, 75014 Paris, France Tel: 33 (0)1 40 51 64 50 Fax: 33 (0)1 40 51 64 54 INCLUDE SET SEQUENCE = 'mod2l34' SET LOOP_MODEL = 'mod2f.B99990002.pdb' # index of the first loop model: SET LOOP_STARTING_MODEL = 20 SET LOOP_ENDING_MODEL = 30 SET LOOP_MD_LEVEL = 'refine_1' CALL ROUTINE = 'loop' SUBROUTINE ROUTINE = 'select_loop_atoms' PICK_ATOMS SELECTION_SEGMENT = '59:' '61:', SELECTION_STATUS = 'initialize' RETURN END_SUBROUTINE SUBROUTINE ROUTINE = 'special_patches' PATCH RESIDUE_TYPE = 'DISU', RESIDUE_IDS = '41' '60' RETURN END_SUBROUTINE

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Modelling complexes
by Chido Mpamhanga 29 Feb '08

29 Feb '08

Hi all I'm new with modeller and have done well with modelling simple cases where a single subunit from my x-ray structure is the template. However i'm trying to model a complex in with three subunits interact to make up a binding site. I need to include all three and ligand into a model, is there a simple protocol for this? Chido -------------------------------------------------- Dr Chido M'pamhanga Biological Chemistry and Molecular Microbiology School of Life Sciences University of Dundee Dow St. Dundee, DD1 5EH U.K. +44 (0)1382 386229(phone) +44 (0)1382 386373 (fax) http://www.brenkgroup.dundee.ac.uk

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parallel modeller
by Starr Hazard 28 Feb '08

28 Feb '08

Folks, The references to parallelization seem to point rather strongly to the SGE scheduler.... Which scheduler is NOT presently available on our cluster. Can any of the commands eg sge_qsub_job(options, maxslave, seq=(), modeller_path=None, host=None) work with PBS scheduler? Starr

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Need help on topology format convert (X-PLOR to CHARMM)
by sui x.g. 28 Feb '08

28 Feb '08

Dear all, I really cannot figure out how to transfer a topology file from X-PLOR format to CHARMM format. Can anyone help me out? Here is the link to download the X-PLOR file (HICUP: kynurenine): http://xray.bmc.uu.se/hicup/KYN/index.html Thanks in advance! Best regards, Xiaogang --------------------------------- Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now.

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Using only partial information for the model
by Stéphane Téletchéa 28 Feb '08

28 Feb '08

Dear colleagues, I'm willing to use modeller in a specific modelling procedure where only specific parts of the model are wanted. In fact, i have two beta sheets and two helices in the pdb template, and there are linked via loops. I would like to know the procedure i need to follow in order to model only those subparts of the system (and use modloop for the linking part). For instance this will be for the alignment: >template; structureX:18:A 63:A ::: XYZXYZ-----AAAAALLL----BBBBBLLL---AAAAALLLLL--BBBBBLLL-------* >target; sequence:1::::: ------CCCCCAAAAA---CCCCBBBBB---CCCAAAAA-----CCBBBBB---CCCCCCC* The matching sections are 'A' (alpha) and 'B' (beta), other letters being for illustration. The template pdb contains all the coordinates for the important structures, but not for loop LLLLL (third one). Do i need to adjust the alignment or the python script (or both)? I've searched through the archives and tutorials without clue, i'm probably not getting all the process properly. Thanks a lot in advance, Stéphane -- Stéphane Téletchéa, PhD. http://www.steletch.org Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig INRA, Domaine de Vilvert Tél : (33) 134 652 891 78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901

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Modelling complexes
by Chido Mpamhanga 28 Feb '08

28 Feb '08

Dear all, I'm new with modeller, I have used it to do simple models.. However I'm now trying to model a tri-metric complex where the active site of the complex is includes all three subunits. How do i go about this? kind regards Chido -------------------------------------------------- Dr Chido M'pamhanga Biological Chemistry and Molecular Microbiology School of Life Sciences University of Dundee Dow St. Dundee, DD1 5EH U.K. +44 (0)1382 386229(phone) +44 (0)1382 386373 (fax) http://www.brenkgroup.dundee.ac.uk

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building loops in crystal structure
by Simpson, Lisa M 28 Feb '08

28 Feb '08

Hi everyone, I have a question about Modeller - I have a crystal structure with missing loops. Does anyone know if there is a way I can build in the loops using Modeller and still preserve the current coordinates of the crystal structure? Cheers, lmsimp

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Improper packing
by jit＠mcbl.iisc.ernet.in 26 Feb '08

26 Feb '08

Hello, I am a bit new to this modeller though managed to use it with success for homology modeling. However, in some cases the model looks horrible without proper packing & cross-checking in VERIFY 3D gives a "FAIL" message! What do I do? I have changed templates quite a few times but in vain. Please suggest! -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.

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Using Fortran 90 with modeller
by Lee, Jinwoo 25 Feb '08

25 Feb '08

Dear Modeller Users, I would like to use modeller library in my own Fortran 90 code, and implement extensions to Modeller in Fortran 90. What is the best way of doing this ? Thanks for your help! Jinwoo

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fuse 3-residue peptide into a protein
by Bingding Huang 25 Feb '08

25 Feb '08

Dear Modeller, I am new to Modeller. Now I want to fuse 3-residue peptide, for example 3 Histine, to the N term of a structure-known protein like 2g2u, chain B. Any idea about that? Thanks a lot! Regards Bingding -- Bingding Huang EML Research gGmbH Schloss-Wolfsbrunnenweg 33 69118 Heidelberg Germany Tel: +49-6221-533 262 Fax: +49-6221-533 298 Email: bingding.huang(a)eml-r.villa-bosch.de http://www.eml-r.org

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