DOI: 10.1002/pro.5560010509. Assembly of polypeptide and protein backbone conformations from low energy ensembles of short fragments: Development of strategies and construction of models for myoglobin, lysozyme, and thymosin β<sub>4</sub>

Assembly of polypeptide and protein backbone conformations from low energy ensembles of short fragments: Development of strategies and construction of models for myoglobin, lysozyme, and thymosin β4

10.1002/pro.5560010509

Crossref journal-article

Wiley

Protein Science (311)

Abstract

AbstractRecently we developed methods for the construction of knowledge‐based mean fields from a data base of known protein structures. As shown previously, this approach can be used to calculate ensembles of probable conformations for short fragments of polypeptide chains. Here we develop procedures for the assembly of short fragments to complete three‐dimensional models of polypeptide chains.The amino acid sequence of a given protein is decomposed into all possible overlapping fragments of a given length, and an ensemble of probable conformations is calculated for each fragment. The fragments are assembled to a complete model by choosing appropriate conformations from the individual ensembles and by averaging over equivalent angles. Finally a consistent model is obtained by rebuilding the conformation from the average angles. From the average angles the local variability of the structure can be calculated, which is a useful criterion for the reliability of the model.The procedure is applied to the calculation of the local backbone conformations of myoglobin and lysozyme whose structures have been solved by X‐ray analysis and thymosin β4, a polypeptide of 43 amino acid residues whose structure was recently investigated by NMR spectroscopy. We demonstrate that substantial fractions of the calculated local backbone conformations are similar to the experimentally determined structures.

Bibliography

Sippl, M. J., Hendlich, M., & Lackner, P. (1992). Assembly of polypeptide and protein backbone conformations from low energy ensembles of short fragments: Development of strategies and construction of models for myoglobin, lysozyme, and thymosin Î²4. Protein Science, 1(5), 625â640. Portico.

Authors 3

Manfred J. Sippl (first)
Manfred Hendlich (additional)
Peter Lackner (additional)

References 14 Referenced 36

10.1126/science.181.4096.223
10.1016/S0022-2836(77)80200-3
10.1002/jcc.540040211
{'key': 'e_1_2_1_5_1', 'volume-title': 'Molecular Mechanics', 'author': 'Burkert U.', 'year': '1982'} / Molecular Mechanics by Burkert U. (1982)
{'key': 'e_1_2_1_6_1', 'first-page': '165', 'volume-title': 'Molecular Dynamics and Protein Structure', 'author': 'Carson M.', 'year': '1985'} / Molecular Dynamics and Protein Structure by Carson M. (1985)
10.1016/S0022-2836(05)80068-3
10.1016/0022-2836(89)90137-X
10.1016/0014-5793(89)80473-9
10.1016/S0022-2836(05)80269-4
10.1016/0097-8485(91)80026-I
Sippl M.J.&Weitckus S.(1991).Detection of native‐like models for amino acid sequences of unknown three‐dimensional structure in a data base of known protein conformations.Proteins(in press). (10.1002/prot.340130308)
10.1073/pnas.80.14.4315
10.1002/jcc.540020311
10.1021/bi00486a006

Dates

Type	When
Created	16 years, 6 months ago (Feb. 9, 2009, 6:24 p.m.)
Deposited	1 year, 9 months ago (Oct. 23, 2023, 12:23 p.m.)
Indexed	1 year, 9 months ago (Oct. 31, 2023, 10:47 a.m.)
Issued	33 years, 3 months ago (May 1, 1992)
Published	33 years, 3 months ago (May 1, 1992)
Published Online	16 years, 7 months ago (Dec. 31, 2008)
Published Print	33 years, 3 months ago (May 1, 1992)

Funders 0

None

BibTeX

@article{Sippl_1992, title={Assembly of polypeptide and protein backbone conformations from low energy ensembles of short fragments: Development of strategies and construction of models for myoglobin, lysozyme, and thymosin β4}, volume={1}, ISSN={1469-896X}, url={http://dx.doi.org/10.1002/pro.5560010509}, DOI={10.1002/pro.5560010509}, number={5}, journal={Protein Science}, publisher={Wiley}, author={Sippl, Manfred J. and Hendlich, Manfred and Lackner, Peter}, year={1992}, month=may, pages={625–640} }

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