- modeller_usage - salilab.org

Re: [modeller_usage] modeller_usage Digest, Vol 10, Issue 104
by Ashish Runthala 21 Jul '11

21 Jul '11

Dear Sir Benn, You are absolutely correct about CA-CA distance deviations, but when you choose 2 templates with CA-CA distances 5, 6 angstroms, then it will give you a better model as compared to 5, 10 angstroms set. Secondly, precise sequence alignment is always neccessary, but correctly aligned incorrect templates will still give bad models and probably shifted residues as was the general case till CASP5 and CASP6. Iterative Structural alignment also forces mathematical satisfaction of alignment, with no justification of biological significance of optimally placed gaps. So we still need better alignments. Now I request your expert reply against these views. Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA Message: 2 Date: Thu, 21 Jul 2011 08:36:05 -0700 From: Modeller Caretaker <modeller-care(a)salilab.org> Subject: Re: [modeller_usage] Multiple Sequence Alignment vs Single Alignment To: Daniel Li <leeyuhang(a)yahoo.com> Cc: modeller_usage(a)salilab.org Message-ID: <4E284765.1020106(a)salilab.org> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 7/21/11 12:16 AM, Daniel Li wrote: > From reading it seems as if multiple templates should usually generate > better scores but running 3 trials of 600 with different sets of > templates for different proteins I still get better results from my > single template models. So is there something I have to manipulate with > the scripts and parameters? Multiple templates generally do give better models, but they are more sensitive to alignment errors - the templates have to be quite well aligned with each other, otherwise they will present conflicting information (e.g. one template says that a given CA-CA distance is 5 angstroms, and another 10 angstroms) which is difficult to satisfy. Ben Webb, Modeller Caretaker -- modeller-care(a)salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage ------------------------------ _______________________________________________ modeller_usage mailing list modeller_usage(a)salilab.org https://salilab.org/mailman/listinfo/modeller_usage End of modeller_usage Digest, Vol 10, Issue 104 ***********************************************

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Multiple Sequence Alignment vs Single Alignment
by Daniel Li 21 Jul '11

21 Jul '11

Hi, I have been reading about modeller usage for awhile and ran some tests with different models from the dual specificity phosphatase family. However, whenever I run the modelling with salign for multiple templates, my GA341 score is many folds lower (under 0.1) and the dope score/molpdf scores are lower as well compared to just a single template. The templates that I use all give me a decent 50%+ identity based on output from build profile and I generally use 3 templates for my multiple template modeling.From reading it seems as if multiple templates should usually generate better scores but running 3 trials of 600 with different sets of templates for different proteins I still get better results from my single template models. So is there something I have to manipulate with the scripts and parameters?I'm sorry for the vague question because I'm not too sure what kind of additional information to provide but I hope someone can provide me with more insight into this. Thank you! Daniel

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Re: [modeller_usage] modeller_usage Digest, Vol 10, Issue 103
by Ashish Runthala 21 Jul '11

21 Jul '11

Dear Daniel, Multiple templates do improve the prediction accuracy as compared to the single best templates. This has been published in several papers. This has been reviewed correctly here Anna Tramontano: Protein Struture Prediction: Concepts and Applications Wiley-VCH; 2006. But here is a trick too, first of all you didn't mention what you actually used. Please answer these queries to help you practically with the best possible answer. 1. Did you use salign_iterative/salign_multiple? 2. What was the length of your sequence? 3. Did you do increased sampling? All the Scores that you discussed won't allow you to rank templates and select their correct set. Hence, it is beneficial if you try to take the correct set of a few biologically related templates. Good Luck, Ashish Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA ----- Original Message ----- From: "modeller usage-request" <modeller_usage-request(a)salilab.org> To: "modeller usage" <modeller_usage(a)salilab.org> Sent: Thursday, July 21, 2011 12:59:26 PM GMT +05:30 Chennai, Kolkata, Mumbai, New Delhi Subject: modeller_usage Digest, Vol 10, Issue 103 Send modeller_usage mailing list submissions to modeller_usage(a)salilab.org To subscribe or unsubscribe via the World Wide Web, visit https://salilab.org/mailman/listinfo/modeller_usage or, via email, send a message with subject or body 'help' to modeller_usage-request(a)salilab.org You can reach the person managing the list at modeller_usage-owner(a)salilab.org When replying, please edit your Subject line so it is more specific than "Re: Contents of modeller_usage digest..." Today's Topics: 1. Re: ModWeb details -> Modeller? (Modeller Caretaker) 2. Re: Help with modeller 9.9 in windows (Modeller Caretaker) 3. Multiple Sequence Alignment vs Single Alignment (Daniel Li) ---------------------------------------------------------------------- Message: 1 Date: Mon, 18 Jul 2011 12:13:13 -0700 From: Modeller Caretaker <modeller-care(a)salilab.org> Subject: Re: [modeller_usage] ModWeb details -> Modeller? To: rbelew(a)ucsd.edu Cc: modeller_usage(a)salilab.org Message-ID: <4E2485C9.3040006(a)salilab.org> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 7/17/11 10:57 PM, richard k belew wrote: > i've done a couple of runs using the ModWeb server, and i'm wondering > how to recapitulate its results using Modeller directly? ModWeb gives > a .pdb file as a result, with a header that tells the template it > selected, and regions in it that were used for modeling. but: > - what method is used for selecting this template? > - is it possible to get the alignment that was used? If you asked for your results to be uploaded into ModBase, you can download the alignment file for each model from that web interface. The header of the alignment file specifies the method that was used to find the template (e.g. sequence-sequence, sequence-profile). If you instead chose to have the models sent directly to you, the alignment file isn't available. But it might still be on our system somewhere - if you email modweb(a)salilab.org with your ModWeb job ID we can see if we can find it for you. Ben Webb, Modeller Caretaker -- modeller-care(a)salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage ------------------------------ Message: 2 Date: Mon, 18 Jul 2011 12:21:16 -0700 From: Modeller Caretaker <modeller-care(a)salilab.org> Subject: Re: [modeller_usage] Help with modeller 9.9 in windows To: "Greene, Brandon Lee" <blgree2(a)emory.edu> Cc: "modeller_usage(a)salilab.org" <modeller_usage(a)salilab.org> Message-ID: <4E2487AC.1000003(a)salilab.org> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 7/18/11 7:22 AM, Greene, Brandon Lee wrote: > There are three inorganic residues in the first chain and one in the > second placed as "." in my ali file. Your alignment file does not match the PDB. Modeller reads the residues sequentially, so what it will see is - A chain amino acids - B chain amino acids - A chain ligands - B chain ligands So your sequence should also be in this order (XXXXXX/XXXXXX/.../.). Alternatively, you can edit the PDB file to place the A chain ligands immediately after the A chain amino acids and leave your alignment unchanged. > Using this structure and the template ali file to do the alignment (w/ > salign) I get poor alignment in the PAP file, but not in the PIR file??? > (P/---XXXX instead of P---/XXX in PAP). Those two alignments are identical. Since neither gaps nor chain breaks are "real" residues, their relative ordering is irrelevant - it only matters which "real" residues (amino acids or ligands) they come between. > "No aligned template residues for BLK residue; number of templates: 1 > Make sure that each BLK residue in your target sequence is aligned with > your templates..." Just like it says, a BLK (".") residue in the target sequence must be aligned with a residue in the template. Usually this means you need a "." residue in the template in the same place as the "." in the target. You can't align a "." with a chain break or gap, because "." means to copy the aligned residue directly from the template to the target, so it needs a "real" residue to copy from. Ben Webb, Modeller Caretaker -- modeller-care(a)salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage ------------------------------ Message: 3 Date: Thu, 21 Jul 2011 00:16:06 -0700 (PDT) From: Daniel Li <leeyuhang(a)yahoo.com> Subject: [modeller_usage] Multiple Sequence Alignment vs Single Alignment To: modeller_usage(a)salilab.org Message-ID: <1311232566.71184.YahooMailClassic(a)web161902.mail.bf1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Hi, I have been reading about modeller usage for awhile and ran some tests with different models from the dual specificity phosphatase family. However, whenever I run the modelling with salign for multiple templates, my GA341 score is many folds lower (under 0.1) and the dope score/molpdf scores are lower as well compared to just a single template.?The templates that I use all give me a decent 50%+ identity based on output from build profile and I generally use 3 templates for my multiple template modeling.From reading it seems as if multiple templates should usually generate better scores but running 3 trials of 600 with different sets of templates for different proteins I still get better results from my single template models. So is there something I have to manipulate with the scripts and parameters?I'm sorry for the vague question because I'm not too sure what kind of additional information to provide but I hope someone can provide me with more insight into this. Thank you! Daniel

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Help with modeller 9.9 in windows
by Greene, Brandon Lee 18 Jul '11

18 Jul '11

Hey, having an issue modelling inorganic ligands in a large dimer protein. My pdb file is a vmd cut-up of a larger pdb that looks as follows.. ATOM 1 N ALA A 3 -60.617 -12.474 -31.114 1.00 43.43 N ATOM 2 CA ALA A 3 -59.796 -11.349 -30.513 1.00 46.97 C ATOM 3 C ALA A 3 -59.651 -11.332 -28.938 1.00 48.20 C ATOM 4 O ALA A 3 -60.595 -11.655 -28.205 1.00 47.64 O ATOM 5 CB ALA A 3 -60.235 -9.947 -31.052 1.00 48.47 C ATOM 6 N ARG A 4 -58.445 -10.979 -28.485 1.00 44.79 N ... TER 2039 ATOM 2040 N GLU B1003 -60.710 -26.975 -64.326 1.00 44.60 N ... ATOM 6402 OXT HIS B1561 -32.057 -14.269 -58.556 1.00 23.80 O ANISOU 6402 OXT HIS B1561 3054 3146 2843 -160 47 -56 O TER 6403 HIS B1561 HETATM25650 FE1 SF4 A2001 -31.581 -9.338 -45.929 1.00 15.82 FE HETATM25651 FE2 SF4 A2001 -34.045 -9.711 -44.672 0.50 17.11 FE ... HETATM25689 O4 NFV B2005 -32.416 -23.476 -49.460 1.00 19.96 O END There are three inorganic residues in the first chain and one in the second placed as "." in my ali file. >P1;TrHyd sequence:TrHyd:::::::0.00: 0.00 AKRPSVIWLSFQECTGCTESLTRSHAPTLEDLILDVISLDYHHTLQAAAGDAAEHAREQAMAANPGEYLVIVDGSIPGPDSNPGYSTVAGHSNYAMLMETVENAAAVIAVGTCATFGGLPGANPNPTGAMSVMDLVKDKPVINVSGCPPIPMVITGVIAHYLTFGRLPELDAYNRPMAFFGQSIHDRCYRRPFYDKGLFAKTFDDEGARLGWCLYELGCKGPTTYNACATMRWNDGTSWPVEAGHPCLGCSEPRFWDAGGFYNTVSVP.../ERIVVDPVTRIEGHLRIEAQMDGENIAQAYSSGTSVRGLETILKGRDPRDAWAFAQRICGVCTLVHGIASVRSVEDALKIELPPNAQLIRNLMISSQFVHDHVMHFYHLHALDWVDVVSALSADPKATSDLAQSISSWPKSSPGYFADTQKRIKTFVESGQLGIFANGYWGHPAYKLPPEANLMAVAHYLEALAWQRDVARLHAIFGGKNPHPNFVVGGVPSPIDIDSDSAINAKRLAEVQQILQSMQTFVDQVYVPDTLAIASFYKDWGERGEGLGNFMSYGDLPATGTMDPAQFLFPRGVILNRDLSTIHEIDLHDAGQIQEYVAHSWYEYSGGNDQGLHPYDGETNLEYDARGGVKPPYTQLDVNDGYSWMKAPRWKGHAMEVGPLARVLLLYASGHEQTKELVEMTLTTLDLPVRALYSTLGRTAARTLETKILTDTAQDWYNQLIANIKAGDSRTFNETLWEPSSWPAEARGAGYMEAPRGALGHWIVIKDRKIANYQAVVPSTWNAGPRDPSDQPGAYEAALQDNHQLVDVKQPIEILRTIHSFDPCIACAVH.* Using this structure and the template ali file to do the alignment (w/ salign) I get poor alignment in the PAP file, but not in the PIR file??? (P/---XXXX instead of P---/XXX in PAP). I figured this wasn't a huge issue since modeller doesn't use the PAP file but it is odd. Anyway my alignment looks like this... >P1;Avfull structureX:Avfull.pdb: 3 :A:+827 :B:::-1.00:-1.00 ARRPSVIWLSFQECTGCTESLTRAHAPTLEDLILDFISLDYHHTLQAASGEAAEAARLQAMDENRGQYLVIVDGS IPGPDANPGFSTVAGHSNYSILMETVEHAAAVIAVGTCAAFGGLPQARPNPTGAMSVMDLVRDKPVINVPGCPPI PMVITGVIAHYLVFGRLPELDGYGRPLAFYGQSIHDRCYRRPFYDKGLFAESFDDEGAKQGWCLYRLGCKGPTTY NACATMKWNDGTSWPVEAGHPCLGCSEPQFWDAGGFYEPVSVP---/ERIVVDPITRIEGHLRIEAQMDGATIAQ AYSSGTMVRGIETILKGRDPRDAWAFVQRICGVCTLVHGIASVRAVEDALRIELPLNAQLIRNLMIGAQYIHDHV MHFYHLHALDWVDVVSALSADPRATSELAQSISAWPKSSPGYFADTQKRIKTFVESGQLGIFANGYWGHPAYRLP PEANLMAVAHYLEALAWQRDTAKFHAIFGGKNPHPNFVVGGVPSPIDLDSDSALNAKRLAEVRNLIQSMRTFVDQ VYVPDTLAIAGFYKDWGERGEGLGNFLCYGDLPTGASLDPATFLFPRGAILDRDLSTIHEVDLEATGEIQEFVNH SWYEYSVGNDRGLHPYEGQTNLEYDRRGGVAPPYKQLDVSDGYSWLKAPRWKGRSVEVGPLARVLMLYATGHDQA RELVDSTLSRLDLPVDALYSTLGRTAARALESKILVDAMQGWYDGLIANVKSGDTKTFNETLWEPSSWPSRAQGV GIMEAPRGALGHWIVIEDGRIANYQAVVPSTWNAGPRDGRGQAGAYEAALQDNHQLVDVKQPIEILRTIHSFDPC IACAVH-* >P1;TrHyd sequence:TrHyd: : : : ::: 0.00: 0.00 AKRPSVIWLSFQECTGCTESLTRSHAPTLEDLILDVISLDYHHTLQAAAGDAAEHAREQAMAANPGEYLVIVDGS IPGPDSNPGYSTVAGHSNYAMLMETVENAAAVIAVGTCATFGGLPGANPNPTGAMSVMDLVKDKPVINVSGCPPI PMVITGVIAHYLTFGRLPELDAYNRPMAFFGQSIHDRCYRRPFYDKGLFAKTFDDEGARLGWCLYELGCKGPTTY NACATMRWNDGTSWPVEAGHPCLGCSEPRFWDAGGFYNTVSVP.../ERIVVDPVTRIEGHLRIEAQMDGENIAQ AYSSGTSVRGLETILKGRDPRDAWAFAQRICGVCTLVHGIASVRSVEDALKIELPPNAQLIRNLMISSQFVHDHV MHFYHLHALDWVDVVSALSADPKATSDLAQSISSWPKSSPGYFADTQKRIKTFVESGQLGIFANGYWGHPAYKLP PEANLMAVAHYLEALAWQRDVARLHAIFGGKNPHPNFVVGGVPSPIDIDSDSAINAKRLAEVQQILQSMQTFVDQ VYVPDTLAIASFYKDWGERGEGLGNFMSYGDLPATGTMDPAQFLFPRGVILNRDLSTIHEIDLHDAGQIQEYVAH SWYEYSGGNDQGLHPYDGETNLEYDARGGVKPPYTQLDVNDGYSWMKAPRWKGHAMEVGPLARVLLLYASGHEQT KELVEMTLTTLDLPVRALYSTLGRTAARTLETKILTDTAQDWYNQLIANIKAGDSRTFNETLWEPSSWPAEARGA GYMEAPRGALGHWIVIKDRKIANYQAVVPSTWNAGPRDPSDQPGAYEAALQDNHQLVDVKQPIEILRTIHSFDPC IACAVH.* Using the template code in advanced modeling with similar for loops for all constraints of the inorganic ligand connections to the protein backbone through side chains modeller begins to compute the model and quickly returns this error... "No aligned template residues for BLK residue; number of templates: 1 Make sure that each BLK residue in your target sequence is aligned with your templates..." So my question is, is there a problem with my alignment that I am not seeing or is it some formating issue in the pdb that needs to be resolved? Any ideas would be much appreciated! ________________________________ This e-mail message (including any attachments) is for the sole use of the intended recipient(s) and may contain confidential and privileged information. If the reader of this message is not the intended recipient, you are hereby notified that any dissemination, distribution or copying of this message (including any attachments) is strictly prohibited. If you have received this message in error, please contact the sender by reply e-mail message and destroy all copies of the original message (including attachments).

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ModWeb details -> Modeller?
by richard k belew 18 Jul '11

18 Jul '11

i've done a couple of runs using the ModWeb server, and i'm wondering how to recapitulate its results using Modeller directly? ModWeb gives a .pdb file as a result, with a header that tells the template it selected, and regions in it that were used for modeling. but: - what method is used for selecting this template? - is it possible to get the alignment that was used? thanks for any leads, Rik

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Model Multi chain
by MUSTAFA BUGHIO 15 Jul '11

15 Jul '11

Dear Modeller I am repeating my question again regarding multi chain modeling, i have been successful in developing two chain alignment by giving model-multichain.py command but when i want to create pentamer model it shows error, can you tell me which py file i can use for it or how i can change this py file given below # Homology modeling by the automodel class # # Demonstrates how to build multi-chain models, and symmetry restraints # from modeller import * from modeller.automodel import * # Load the automodel class log.verbose() # Override the 'special_restraints' and 'user_after_single_model' methods: class MyModel(automodel): def special_restraints(self, aln): # Constrain the A and B chains to be identical (but only restrain # the C-alpha atoms, to reduce the number of interatomic distances # that need to be calculated): s1 = selection(self.chains['A']).only_atom_types('CA') s2 = selection(self.chains['B']).only_atom_types('CA') self.restraints.symmetry.append(symmetry(s1, s2, 1.0)) def user_after_single_model(self): # Report on symmetry violations greater than 1A after building # each model: self.restraints.symmetry.report(1.0) env = environ() # directories for input atom files env.io.atom_files_directory = ['.', '../atom_files'] # Be sure to use 'MyModel' rather than 'automodel' here! a = MyModel(env, alnfile = 'multchain.ali' , # alignment filename knowns = '3EAM', # codes of the templates sequence = 'hGLR') # code of the target a.starting_model= 1 # index of the first model a.ending_model = 1 # index of the last model # (determines how many models to calculate) a.make() # do homology modeling model-multichain.py lines 1-37/37 (END) The above given python is used for dimer to be produce help me generate pentamer structure directly by given any python file. Regards -- MUSTAFA BUGHIO Junior Research Fellow Lab # P-133 Computational Medicinal Chemistry and Drug Design Panjwani Center For Molecular Medicine and Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi 75270 Pakistan, +923313425010

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Re: [modeller_usage] modeller_usage Digest, Vol 10, Issue 98
by Ashish Runthala 15 Jul '11

15 Jul '11

Dear Mustafa, Don't fall in multichain scripts etc. Specify chains in model_mult.py or model_multiple.py from all of your n chains using n different copies of your template, available in the same folder. This will solve purpose for alignment too. Good Luck Ashish Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA ----- Original Message ----- From: "modeller usage-request" <modeller_usage-request(a)salilab.org> To: "modeller usage" <modeller_usage(a)salilab.org> Sent: Wednesday, July 13, 2011 1:46:00 PM GMT +05:30 Chennai, Kolkata, Mumbai, New Delhi Subject: modeller_usage Digest, Vol 10, Issue 98 Send modeller_usage mailing list submissions to modeller_usage(a)salilab.org To subscribe or unsubscribe via the World Wide Web, visit https://salilab.org/mailman/listinfo/modeller_usage or, via email, send a message with subject or body 'help' to modeller_usage-request(a)salilab.org You can reach the person managing the list at modeller_usage-owner(a)salilab.org When replying, please edit your Subject line so it is more specific than "Re: Contents of modeller_usage digest..." Today's Topics: 1. Re: optimize.py (Modeller Caretaker) 2. Re: Modelling of multi-domain protein from oligomeric template (Modeller Caretaker) 3. Multi-chain modeling (MUSTAFA BUGHIO) 4. Disulphide patch (MUSTAFA BUGHIO) ---------------------------------------------------------------------- Message: 1 Date: Wed, 06 Jul 2011 12:18:04 -0700 From: Modeller Caretaker <modeller-care(a)salilab.org> Subject: Re: [modeller_usage] optimize.py To: MUSTAFA BUGHIO <mustafab4(a)gmail.com> Cc: modeller_usage(a)salilab.org Message-ID: <4E14B4EC.5060207(a)salilab.org> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 07/06/2011 06:58 AM, MUSTAFA BUGHIO wrote: > I am trying to do energy minimization step by running optimize.py script > file but it does not execute every time i tried to run and got the > following error, i will be thankful if you help me get this problem > resolved. > > IOError: pdbnam_____E> Filename for PDB code not found: hGLR > Directories: ../atom_files > Extensions : :.atm:.pdb:.ent:.crd > (Also tried prepending 'pdb', looking for .Z, .gz, .bz2, > .7z, .xz, > and trying PDB-style subdirectories - e.g. ab for > pdb1abc.ent) Just like it says, you asked it to open a PDB file called "hGLR" and told it to look for it in the ../atom_files directory, and it can't find it in there. Set env.io.atom_files_directory to the directory containing your PDB file (or remove that line entirely if it's in the same directory as the script). Ben Webb, Modeller Caretaker -- modeller-care(a)salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage ------------------------------ Message: 2 Date: Wed, 06 Jul 2011 12:21:23 -0700 From: Modeller Caretaker <modeller-care(a)salilab.org> Subject: Re: [modeller_usage] Modelling of multi-domain protein from oligomeric template To: Chugunov Anton <batch2k(a)yandex.ru> Cc: modeller_usage(a)salilab.org Message-ID: <4E14B5B3.9050709(a)salilab.org> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 07/06/2011 07:40 AM, Chugunov Anton wrote: > What I expect, is a single-chain model that consists of four domains, > each built from respective template's chain according to the alignment. > What I get (as far as I see from the *.ini file, since no models output > due to high energy-function) is the first domain followed by a huge > non-structured loop If the alignment you posted is the one you're actually using, then you have aligned DOM 2 through 4 with gaps in your template, so obviously Modeller has no structure to work with in that region. Remove all of those gaps from your template so that DOM-2 is aligned with BBBB, DOM-3 with CCCC and DOM-4 with DDDD. Ben Webb, Modeller Caretaker -- modeller-care(a)salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage ------------------------------ Message: 3 Date: Wed, 13 Jul 2011 13:09:47 +0500 From: MUSTAFA BUGHIO <mustafab4(a)gmail.com> Subject: [modeller_usage] Multi-chain modeling To: modeller_usage(a)salilab.org Message-ID: <CALHZR27Esm9NCFGUutQku919GY4k01vAMKTv_3-+ObC=u_s+QQ(a)mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Modeller I am trying to develop multichain model using /model-multichain.py file but as my model is pentamer in nature the example given is for dimer, i dont know how to make mult-chain.ali file and what i should mention in header since my template chains are 5 A-E the given example has only 1 :A:74 :B: option, how should i change the script to run all five chain modelling together. plz help Regards Mustafa -- MUSTAFA BUGHIO Junior Research Fellow Lab # P-133 Computational Medicinal Chemistry and Drug Design Panjwani Center For Molecular Medicine and Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi 75270 Pakistan, +923313425010

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multichain modeling
by MUSTAFA BUGHIO 13 Jul '11

13 Jul '11

Dear Modeller This is python file which i am giving to run multichain modeling : # Homology modeling by the automodel class # # Demonstrates how to build multi-chain models, and symmetry restraints # from modeller import * from modeller.automodel import * # Load the automodel class log.verbose() # Override the 'special_restraints' and 'user_after_single_model' methods: class MyModel(automodel): def special_restraints(self, aln): # Constrain the A and B chains to be identical (but only restrain # the C-alpha atoms, to reduce the number of interatomic distances # that need to be calculated): s1 = selection(self.chains['A']).only_atom_types('CA') s2 = selection(self.chains['B']).only_atom_types('CA') self.restraints.symmetry.append(symmetry(s1, s2, 1.0)) def user_after_single_model(self): # Report on symmetry violations greater than 1A after building # each model: self.restraints.symmetry.report(1.0) env = environ() # directories for input atom files env.io.atom_files_directory = ['.', '../atom_files'] # Be sure to use 'MyModel' rather than 'automodel' here! a = MyModel(env, alnfile = 'twochain.ali' , # alignment filename knowns = '3RHW', # codes of the templates sequence = 'hGLR') # code of the target a.starting_model= 1 # index of the first model a.ending_model = 1 # index of the last model # (determines how many models to calculate) a.make() # do homology modeling model-multichain.py lines 1-37/37 (END) But i get following error: 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 Traceback (most recent call last): File "model-multichain.py", line 37, in ? a.make() # do homology modeling File "/usr/lib/modeller9.9/modlib/modeller/automodel/automodel.py", line 98, in make self.homcsr(exit_stage) File "/usr/lib/modeller9.9/modlib/modeller/automodel/automodel.py", line 424, in homcsr self.check_alignment(aln) File "/usr/lib/modeller9.9/modlib/modeller/automodel/automodel.py", line 406, in check_alignment aln.check() File "/usr/lib/modeller9.9/modlib/modeller/alignment.py", line 200, in check self.check_structure_structure(io=io) File "/usr/lib/modeller9.9/modlib/modeller/alignment.py", line 209, in check_structure_structure return f(self.modpt, io.modpt, self.env.libs.modpt, eqvdst) _modeller.SequenceMismatchError: read_te_291E> Sequence difference between alignment and pdb : May i kindly know how can i solve this problem.... -- MUSTAFA BUGHIO Junior Research Fellow Lab # P-133 Computational Medicinal Chemistry and Drug Design Panjwani Center For Molecular Medicine and Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi 75270 Pakistan, +923313425010

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Disulphide patch
by MUSTAFA BUGHIO 13 Jul '11

13 Jul '11

Dear Modeller This is with reference to the python file *** examples/commands/patch_disulfides.py<http://salilab.org/modeller/examples/commands/patch_disulfides.py>i am building a model with two disulphide bridges position: *138 CYS -> 152 CYS 198 CYS -> 209 CYS where as the python file contains example for one disulphide bridge, how can i edit the file or there is any other procedure to solve this problem. Should i use above mentioned py file or patch.py for assigning developing disulphide bridge. Regards -- MUSTAFA BUGHIO Junior Research Fellow Lab # P-133 Computational Medicinal Chemistry and Drug Design Panjwani Center For Molecular Medicine and Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi 75270 Pakistan, +923313425010

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Multi-chain modeling
by MUSTAFA BUGHIO 13 Jul '11

13 Jul '11

Dear Modeller I am trying to develop multichain model using /model-multichain.py file but as my model is pentamer in nature the example given is for dimer, i dont know how to make mult-chain.ali file and what i should mention in header since my template chains are 5 A-E the given example has only 1 :A:74 :B: option, how should i change the script to run all five chain modelling together. plz help Regards Mustafa -- MUSTAFA BUGHIO Junior Research Fellow Lab # P-133 Computational Medicinal Chemistry and Drug Design Panjwani Center For Molecular Medicine and Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi 75270 Pakistan, +923313425010

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