September 2009 - modeller_usage

Including hetatm when hetatm does not immediately follow ATOM list
by Shuo Huai Johnny Wu 04 Sep '09

04 Sep '09

Hi I am trying to thread a target rhodopsin sequence from humans to the template bovine rhodopsin structure (pdb1f88). The rhodopsin crystal structure exists in the pdb file as a crystal dimer represented by chain A and B. Each chain is 348 amino acids, but there are missing residues on both chains. I used the simple automodel script, and it worked well. When I tried to include both the ligands and the carbohydrates (hetatms) into the structure by setting env.io.hetatm = True, I get errors that do not make much sense to me. My structure pdb is different from the hetatm example pdb for in that the ligands hetatm residue numbers do not immediately follow the atom residue sequence. Here is a summary of the heteroatoms that follow the seqres HET NAG A 501 14 HET NAG A 502 14 HET NAG B 601 14 HET NAG B 602 14 HET MAN B 603 11 HET NAG A 701 14 HET NAG A 702 14 HET NAG B 801 14 HET NAG B 802 14 HET HG A 901 1 HET HG B 902 1 HET HG A 903 1 HET HG B 904 1 HET HG A 905 1 HET HG B 906 1 HET ZN A 907 1 HET ZN B 908 1 HET ZN B 909 1 HET ZN A 910 1 HET RET A 977 20 HET RET B 978 20 There are no amino acids residue numbers that flank the hetam numbers. That is, there is no amino acid numbers from 803 to 900. These entries are left unspecified. All hetatms are described after chain B in the ATOM section. ATOM 5067 OD1 ASN B 326 30.599 31.795 -7.049 1.00107.30 O ATOM 5068 ND2 ASN B 326 30.914 33.473 -8.519 1.00107.62 N TER 5069 ASN B 326 HETATM 5070 C1 NAG A 501 37.620 3.757 -28.808 1.00 65.21 C HETATM 5071 C2 NAG A 501 38.420 5.021 -29.058 1.00 65.24 C HETATM 5072 C3 NAG A 501 37.477 6.163 -29.455 1.00 66.66 C I first tried to include all hetatms as '.' with the unspecified residues past the end of the protein (aa 348) replaced with '-'. >P1;B._taurus structureY:B._taurus:1 :A: 977:A:ground state rhodopsin:Bovine: : MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLA VADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFT WVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAA----S ATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT LCCGKNP------STTVSKTETSQVAPA---------------------------------------------------- -------------------------------------------------------------------------------- --------------------..---------------------------------------------------------- -------------------------------------------------------------------------------- ------------------------------------------------------------..------------------ -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- --------------------.-.-.----.-------------------------------------------------- ----------------.* It results in this error: _modeller.ModellerError: read_te_290E> Number of residues in the alignment and pdb files are different: 347 650 For alignment entry: 1 B._taurus When I forgo the trailing '-' and simply append hetatms to the end in a series of '.': >P1;B._taurus structureY:B._taurus:1 :A: 977:A:ground state rhodopsin:Bovine: : MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAA----SATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTTLCCGKNP------STTVSKTETSQVAPA........* I get the following error: _modeller.ModellerError: read_te_290E> Number of residues in the alignment and pdb files are different: 347 650 For alignment entry: 1 B._taurus I've seen the following thread and tried to follow the advice enclosed, but I am still having trouble. http://salilab.org/archives/modeller_usage/2008/msg00183.html http://salilab.org/archives/modeller_usage/2008/msg00186.html The structure ID of bovine rhodopsin is pdb1f88. Thanks in advance, -- Shuo Huai Johnny Wu -- Shuo Huai Johnny Wu

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validation
by Adriana Esteves 02 Sep '09

02 Sep '09

Dear all: I am new in this task of homology modeling and I want to know how can I validate my model. I heard about several programs on line like ANOLEA, Verify 3D and What_check. Any one knows about the utility of this programs? Thank you very much Adriana

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Issues Installing Modeller Ubuntu 8.10
by Ocar Campos 01 Sep '09

01 Sep '09

Hello: I have some issues installing modeller 9v7 in my linux distribution, I have a 32 bits machine, and already have installed all the libraries for the modeller to run, which would be python 2.5.2, glib package, wich my sinaptics shows version 2.8, and gcc, c++ and fortran. I installed from the .rpm package, following the instruction on the web, so far, all it's ok, but when running something like mod9v7 build_profile.py I get the following message: Could not find platform independent libraries <prefix> Could not find platform dependent libraries <exec_prefix> Consider setting $PYTHONHOME to <prefix>[:<exec_prefix>] 'import site' failed; use -v for traceback I have already set home path, that would be: PYTHONHOME=/usr/bin/python. I also looked for some info about the issue and I got to this: http://salilab.org/archives/modeller_usage/2007/msg00126.html. Followed the instructions there but when building with python got another issue: root@XXXXXX:/usr/lib/modeller9v7/src/swig# python setup.py build Traceback (most recent call last): File "setup.py", line 20, in <module> glib['include_dirs'], KeyError: 'include_dirs' So I don't get any file to replace if it is something python related, anyone knows any solution to this? or what I am doing wrong? Cheers. O'car Campos C. Bioinformatics Engineering Student. University of Talca. Chile.

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