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Comprehensive computational design of ordered peptide macrocycles
Abstract
Macrocycles by design: Macrocyclic peptides have diverse properties, including antibiotic and anticancer activities. This makes them good therapeutic leads, but screening libraries only cover a fraction of the sequence space available to peptides comprising D and L amino acids. Hosseinzadeh et al. achieved near-complete coverage in sampling the sequence space for 7- to 10-residue cyclic peptides and identified more than 200 designs predicted to fold into stable structures. Of 12 structures determined, nine were close to the computational models. They also sampled and designed 11- to 14-residue macrocycles, but without complete coverage. The designed macrocycles provide a path forward for engineering new therapeutics. Science , this issue p. 1461
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Cited by
Macromolecular modeling and design in Rosetta: recent methods and frameworks
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Self-citationDesign of amyloidogenic peptide traps
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Metadata
- Authors
- Hosseinzadeh, P., Bhardwaj, G., Mulligan, V. K., Shortridge, M. D., Craven, T. W., Pardo-Avila, F., Rettie, S. A., Kim, D. E., Silva, D.-A., Ibrahim, Y. M., Webb, I. K., Cort, J. R., Adkins, J. N., Varani, G., & Baker, D.
- Venue
- Science
- Published
- 2017-12-15
- Volume
- 358
- Issue
- 6369
- Pages
- 1461-1466
- ISSN
- 0036-8075
- 1095-9203
- Cited by
- 231
- References
- 6
- Language
- en
- Funders
- National Science Foundation (ACI-1429830)
- National Institutes of Health (GM1157490)
- Howard Hughes Medical Institute
- U.S. Department of Energy (DE-AC02-06CH11357)
- PEW Latin American Fellowship
- CONACyT postdoctoral fellowship
- Washington Research Foundation
- Amazon Web Services
- American Cancer Society (PF-13-056-01-RMC)
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- Hosseinzadeh, P., Bhardwaj, G., Mulligan, V. K., Shortridge, M. D., Craven, T. W., Pardo-Avila, F., Rettie, S. A., Kim, D. E., Silva, D.-A., Ibrahim, Y. M., Webb, I. K., Cort, J. R., Adkins, J. N., Varani, G., & Baker, D. (2017). Comprehensive computational design of ordered peptide macrocycles. Science. https://doi.org/10.1126/science.aap7577
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