Covalent flexible peptide docking in Rosetta-Reference-Cited by-同舟云学术

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Covalent flexible peptide docking in Rosetta

Published:2021 Issue:32 Volume:12 Page:10836-10847
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Tivon Barr¹,Gabizon Ronen¹^ORCID,Somsen Bente A.²,Cossar Peter J.²,Ottmann Christian²^ORCID,London Nir¹^ORCID

Affiliation:

1. Department of Chemical and Structural Biology, The Weizmann Institute of Science, Rehovot, 7610001, Israel

2. Laboratory of Chemical Biology, Department of Biomedical Engineering, Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600MB Eindhoven, The Netherlands

Abstract

We developed Rosetta CovPepDock, a computational pipeline for covalent peptide docking. We showed it is highly accurate in retrospective benchmarks, and applied it prospectively to design potent and selective covalent binders of 14-3-3σ.

Funder

Israel Science Foundation

H2020 Marie Skłodowska-Curie Actions

Israel Cancer Research Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC02322E

Reference62 articles.

1. The druggable genome

2. A Hot Spot of Binding Energy in a Hormone-Receptor Interface

3. The Structural Basis of Peptide-Protein Binding Strategies

4. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

5. Peptoids as tools and sensors

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