Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts
Abstract Background Residue-residue contacts are key features for accurate de novo protein structure prediction. For the optimal utilization of these predicted contacts in folding proteins accurately, it is important to study the challenges of reconstructing protein structures using true contacts. B...
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| Format: | Article |
| Language: | English |
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BMC
2017-08-01
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| Series: | BMC Bioinformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s12859-017-1807-5 |
| _version_ | 1798043782968508416 |
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| author | Badri Adhikari Jianlin Cheng |
| author_facet | Badri Adhikari Jianlin Cheng |
| author_sort | Badri Adhikari |
| collection | DOAJ |
| description | Abstract Background Residue-residue contacts are key features for accurate de novo protein structure prediction. For the optimal utilization of these predicted contacts in folding proteins accurately, it is important to study the challenges of reconstructing protein structures using true contacts. Because contact-guided protein modeling approach is valuable for predicting the folds of proteins that do not have structural templates, it is necessary for reconstruction studies to focus on hard-to-predict protein structures. Results Using a data set consisting of 496 structural domains released in recent CASP experiments and a dataset of 150 representative protein structures, in this work, we discuss three techniques to improve the reconstruction accuracy using true contacts – adding secondary structures, increasing contact distance thresholds, and adding non-contacts. We find that reconstruction using secondary structures and contacts can deliver accuracy higher than using full contact maps. Similarly, we demonstrate that non-contacts can improve reconstruction accuracy not only when the used non-contacts are true but also when they are predicted. On the dataset consisting of 150 proteins, we find that by simply using low ranked predicted contacts as non-contacts and adding them as additional restraints, can increase the reconstruction accuracy by 5% when the reconstructed models are evaluated using TM-score. Conclusions Our findings suggest that secondary structures are invaluable companions of contacts for accurate reconstruction. Confirming some earlier findings, we also find that larger distance thresholds are useful for folding many protein structures which cannot be folded using the standard definition of contacts. Our findings also suggest that for more accurate reconstruction using predicted contacts it is useful to predict contacts at higher distance thresholds (beyond 8 Å) and predict non-contacts. |
| first_indexed | 2024-04-11T22:53:50Z |
| format | Article |
| id | doaj.art-c20e5227d2554c54868bd975ee5a9fb9 |
| institution | Directory Open Access Journal |
| issn | 1471-2105 |
| language | English |
| last_indexed | 2024-04-11T22:53:50Z |
| publishDate | 2017-08-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Bioinformatics |
| spelling | doaj.art-c20e5227d2554c54868bd975ee5a9fb92022-12-22T03:58:30ZengBMCBMC Bioinformatics1471-21052017-08-0118111310.1186/s12859-017-1807-5Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contactsBadri Adhikari0Jianlin Cheng1Department of Mathematics and Computer Science, University of Missouri-St.LouisDepartment of Electrical Engineering & Computer Science, Informatics Institute, University of MissouriAbstract Background Residue-residue contacts are key features for accurate de novo protein structure prediction. For the optimal utilization of these predicted contacts in folding proteins accurately, it is important to study the challenges of reconstructing protein structures using true contacts. Because contact-guided protein modeling approach is valuable for predicting the folds of proteins that do not have structural templates, it is necessary for reconstruction studies to focus on hard-to-predict protein structures. Results Using a data set consisting of 496 structural domains released in recent CASP experiments and a dataset of 150 representative protein structures, in this work, we discuss three techniques to improve the reconstruction accuracy using true contacts – adding secondary structures, increasing contact distance thresholds, and adding non-contacts. We find that reconstruction using secondary structures and contacts can deliver accuracy higher than using full contact maps. Similarly, we demonstrate that non-contacts can improve reconstruction accuracy not only when the used non-contacts are true but also when they are predicted. On the dataset consisting of 150 proteins, we find that by simply using low ranked predicted contacts as non-contacts and adding them as additional restraints, can increase the reconstruction accuracy by 5% when the reconstructed models are evaluated using TM-score. Conclusions Our findings suggest that secondary structures are invaluable companions of contacts for accurate reconstruction. Confirming some earlier findings, we also find that larger distance thresholds are useful for folding many protein structures which cannot be folded using the standard definition of contacts. Our findings also suggest that for more accurate reconstruction using predicted contacts it is useful to predict contacts at higher distance thresholds (beyond 8 Å) and predict non-contacts.http://link.springer.com/article/10.1186/s12859-017-1807-5Protein contactsStructure reconstructionSecondary structuresDe novo structure prediction |
| spellingShingle | Badri Adhikari Jianlin Cheng Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts BMC Bioinformatics Protein contacts Structure reconstruction Secondary structures De novo structure prediction |
| title | Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts |
| title_full | Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts |
| title_fullStr | Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts |
| title_full_unstemmed | Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts |
| title_short | Improved protein structure reconstruction using secondary structures, contacts at higher distance thresholds, and non-contacts |
| title_sort | improved protein structure reconstruction using secondary structures contacts at higher distance thresholds and non contacts |
| topic | Protein contacts Structure reconstruction Secondary structures De novo structure prediction |
| url | http://link.springer.com/article/10.1186/s12859-017-1807-5 |
| work_keys_str_mv | AT badriadhikari improvedproteinstructurereconstructionusingsecondarystructurescontactsathigherdistancethresholdsandnoncontacts AT jianlincheng improvedproteinstructurereconstructionusingsecondarystructurescontactsathigherdistancethresholdsandnoncontacts |