Abstract
Proteins are long chain molecules that fold up into beautiful and complicated three-dimensional structures before fulfilling their biological functions in the living organisms. With the aim of providing an efficient tool for describing the proteins’ native folds, we present a global geometric measure of a space curve. This geometric measure allows us to define descriptors of protein structures that quantify how parallel the secondary structure elements of a protein are. These descriptors are C 2 in deformations of the protein structure, are evaluated very fast and reliably, and are demonstrated to capture essential parts of the protein native fold universe.
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Arteca, G.A.: Scaling behaviour of some molecular shape descriptors of polymer chains and protein backbones. Phys. Rev. E 49, 2417–2428 (1994)
Berman, H.M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T.N., Weissig, H., Shindyalov, I.N., Bourne, P.E.: The protein data bank. Nucleic Acids Res. 28, 235–242 (2000)
Călugăreanu, G.: L’intégrale de Gauss et l’analyse des nœuds tridimensionnels. Rev. Math. Pures Appl. 4, 5–20 (1959)
Cantarella, J., Kusner, R.B., Sullivan, J.M.: On the minimal ropelength of knots and links. Invent. math. 150, 257–286 (2002)
Dietz, H., Rief, M.: Protein structure by mechanical triangulation. Proc. Natl. Acad. Sci. USA 103(5), 1244–1247 (2006)
Holm, L., Park, J.: DaliLite workbench for protein structure comparison. Bioinformatics 16, 566–567 (2000)
Hou, J., Jun, S.-R., Zhang, C., Kim, S.-H.: Global mapping of the protein structure space and application in structure-based inference of protein function. Proc. Natl. Acad. Sci. USA 102, 3651–3656 (2005)
Kabsch, W., t’Sander, C.: Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features. Biopolymers 22, 2577–2637 (1983)
Koehl, P.: Protein structure similarities. Curr. Opin. Struct. Biol. 11, 348–353 (2001)
Kolodny, R., Koehl, P., Levitt, M.: Comprehensive evaluation of protein structure alignment methods: scoring by geometric measures. J. Mol. Biol. 346, 1173–1188 (2005)
Lin, X.-S., Wang, Z.: Integral geometry of plane curves and knot invariants. J. Differ. Geom. 44, 74–95 (1996)
Lindorff-Larsen, K., Røgen, P., Paci, E., Vendrusscolo, M., Dobson, C.M.: Protein folding and the organization of the protein topology universe. Trends Biochem. Sci. 30(1), 13–19 (2005)
Murzin, A.G., Brenner, S.E., Hubbard, T., Chothia, C.: SCOP: a structural classification of proteins database for the investigation of sequences and structures. J. Mol. Biol. 247, 536–540 (1995)
Nielsen, B.G., Jensen, M.Ø., Bohr, H.G.: The probability distribution of side-chain conformations in [Leu] and [Met]enkephalin determines the potency and selectivity to μ and δ opiate receptors. Biopolymers (Pept. Sci.) 71, 577–592 (2003)
Nielsen, B.G., Røgen, P., Bohr, H.G.: Gauss-integral based representation of protein structure for predicting the fold class from the sequence. Math. Comput. Model. 43(3–4), 401–412 (2006)
Norcross, T.S., Yeates, T.O.: A framework for describing topological frustration in models of protein folding. J. Mol. Biol. 362, 605–621 (2006)
Pearl, F., Todd, A., Sillitoe, I., Dibley, M., Redfern, O., Lewis, T., Bennett, C., Marsden, R., Grant, A., Lee, D., Akpor, A., Maibaum, M., Harrison, A., Dallman, T., Reeves, G., Diboun, I., Addou, S., Lise, S., Johnston, C., Sillero, A., Thornton, J., Orengo, C.: The CATH domain structure database and related resources Gene3D and DHS provide comprehensive domain family information for genome analysis. Nucleic Acids Res. 33(Database Issue), D247–D251 (2005)
Reeves, G.A., Dallman, T.J., Redfern, O.C., Akpor, A., Orengo, C.A.: Structural diversity of domain superfamilies in the CATH database. J. Mol. Biol. 360, 725–741 (2006)
Røgen, P.: Evaluating protein structure descriptors and tuning Gauss integral based descriptors. J. Phys.: Condens. Matter 17, S1523–S1538 (2005)
Røgen, P., Bohr, H.G.: A new family of global protein shape descriptors. Math. Biosci. 182(2), 167–181 (2003)
Røgen, P., Fain, B.: Automatic classification of protein structure by using Gauss integrals. Proc. Natl. Acad. Sci. USA 100(1), 119–124 (2003)
Røgen, P., Sinclair, R.: Computing a new family of shape descriptors for protein structure. J. Chem. Inf. Comput. Sci. 43, 1740–1747 (2003)
Shindyalov, I.N., Bourne, P.E.: Protein structure alignment by incremental combinatorial extension (CE) of the optimal path. Protein Eng. 11(9), 739–747 (1998)
White, J.H.: Self-linking and the Gauss integral in higher dimensions. Am. J. Math. 91, 693–728 (1969)
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Røgen, P., Karlsson, P.W. Parabolic section and distance excess of space curves applied to protein structure classification. Geom Dedicata 134, 91–107 (2008). https://doi.org/10.1007/s10711-008-9247-z
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DOI: https://doi.org/10.1007/s10711-008-9247-z
Keywords
- Distance excess of a space curve
- Parabolic section of two space curves
- Protein structure description
- Protein structure classification
- Writhe
- Co-writhe
- Gauss integrals