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Complex networks govern coiled-coil oligomerization--predicting and profiling by means of a machine learning approach.

ABSTRACT: Understanding the relationship between protein sequence and structure is one of the great challenges in biology. In the case of the ubiquitous coiled-coil motif, structure and occurrence have been described in extensive detail, but there is a lack of insight into the rules that govern oligomerization, i.e. how many ?-helices form a given coiled coil. To shed new light on the formation of two- and three-stranded coiled coils, we developed a machine learning approach to identify rules in the form of weighted amino acid patterns. These rules form the basis of our classification tool, PrOCoil, which also visualizes the contribution of each individual amino acid to the overall oligomeric tendency of a given coiled-coil sequence. We discovered that sequence positions previously thought irrelevant to direct coiled-coil interaction have an undeniable impact on stoichiometry. Our rules also demystify the oligomerization behavior of the yeast transcription factor GCN4, which can now be described as a hybrid--part dimer and part trimer--with both theoretical and experimental justification.

SUBMITTER: Mahrenholz CC

PROVIDER: S-EPMC3098589 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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Complex networks govern coiled-coil oligomerization--predicting and profiling by means of a machine learning approach.

Mahrenholz Carsten C CC Abfalter Ingrid G IG Bodenhofer Ulrich U Volkmer Rudolf R Hochreiter Sepp S

Molecular & cellular proteomics : MCP 20110210 5

Understanding the relationship between protein sequence and structure is one of the great challenges in biology. In the case of the ubiquitous coiled-coil motif, structure and occurrence have been described in extensive detail, but there is a lack of insight into the rules that govern oligomerization, i.e. how many α-helices form a given coiled coil. To shed new light on the formation of two- and three-stranded coiled coils, we developed a machine learning approach to identify rules in the form ...[more]

PMID: 21311038

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Project description:The alpha-helical coiled coil is a structurally simple protein oligomerization or interaction motif consisting of two or more alpha helices twisted into a supercoiled bundle. Coiled coils can differ in their stoichiometry, helix orientation, and axial alignment. Because of the near degeneracy of many of these variants, coiled coils pose a challenge to fold recognition methods for structure prediction. Whereas distinctions between some protein folds can be discriminated on the basis of hydrophobic/polar patterning or secondary structure propensities, the sequence differences that encode important details of coiled-coil structure can be subtle. This is emblematic of a larger problem in the field of protein structure and interaction prediction: that of establishing specificity between closely similar structures. We tested the behavior of different computational models on the problem of recognizing the correct orientation--parallel vs. antiparallel--of pairs of alpha helices that can form a dimeric coiled coil. For each of 131 examples of known structure, we constructed a large number of both parallel and antiparallel structural models and used these to assess the ability of five energy functions to recognize the correct fold. We also developed and tested three sequence-based approaches that make use of varying degrees of implicit structural information. The best structural methods performed similarly to the best sequence methods, correctly categorizing approximately 81% of dimers. Steric compatibility with the fold was important for some coiled coils we investigated. For many examples, the correct orientation was determined by smaller energy differences between parallel and antiparallel structures distributed over many residues and energy components. Prediction methods that used structure but incorporated varying approximations and assumptions showed quite different behaviors when used to investigate energetic contributions to orientation preference. Sequence based methods were sensitive to the choice of residue-pair interactions scored.

Project description:k-nearest neighbour (k-NN) has been shown to be an effective learning algorithm for classification and prediction. However, the application of k-NN for prediction and classification in specific sport is still in its infancy. The present study classified and predicted high and low potential archers from a set of physical fitness variables trained on a variation of k-NN algorithms and logistic regression. 50 youth archers with the mean age and standard deviation of (17.0 ± 0.56) years drawn from various archery programmes completed a one end archery shooting score test. Standard fitness measurements of the handgrip, vertical jump, standing broad jump, static balance, upper muscle strength and the core muscle strength were conducted. Multiple linear regression was utilised to ascertain the significant variables that affect the shooting score. It was demonstrated from the analysis that core muscle strength and vertical jump were statistically significant. Hierarchical agglomerative cluster analysis (HACA) was used to cluster the archers based on the significant variables identified. k-NN model variations, i.e., fine, medium, coarse, cosine, cubic and weighted functions as well as logistic regression, were trained based on the significant performance variables. The HACA clustered the archers into high potential archers (HPA) and low potential archers (LPA). The weighted k-NN outperformed all the tested models at itdemonstrated reasonably good classification on the evaluated indicators with an accuracy of 82.5 ± 4.75% for the prediction of the HPA and the LPA. Moreover, the performance of the classifiers was further investigated against fresh data, which also indicates the efficacy of the weighted k-NN model. These findings could be valuable to coaches and sports managers to recognise high potential archers from a combination of the selected few physical fitness performance indicators identified which would subsequently save cost, time and energy for a talent identification programme.

Dataset Information

Complex networks govern coiled-coil oligomerization--predicting and profiling by means of a machine learning approach.

Publications

Complex networks govern coiled-coil oligomerization--predicting and profiling by means of a machine learning approach.

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