Combining structural and coevolution information to unveil allosteric sites-Reference-Cited by-同舟云学术

Combining structural and coevolution information to unveil allosteric sites

Published:2023 Issue:25 Volume:14 Page:7057-7067
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

La Sala Giuseppina¹^ORCID,Pfleger Christopher²,Käck Helena³,Wissler Lisa³,Nevin Philip⁴,Böhm Kerstin⁴,Janet Jon Paul¹,Schimpl Marianne⁵,Stubbs Christopher J.⁵,De Vivo Marco⁶,Tyrchan Christian⁷,Hogner Anders¹,Gohlke Holger²⁸^ORCID,Frolov Andrey I.¹^ORCID

Affiliation:

1. Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

2. Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, Germany

3. Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

4. Discovery Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

5. Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Cambridge, UK

6. Laboratory of Molecular Modeling and Drug Design, Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genoa, Italy

7. Medicinal Chemistry, Research and Early Development, Respiratory & Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

8. John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), Institute of Biological Information Processing (IBI-7: Structural Biochemistry), Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425, Jülich, Germany

Abstract

Structure-based three-parameter model that integrates local binding site information, coevolutionary information, and information on dynamic allostery to identify potentially hidden allosteric sites in ensembles of protein structures.

Funder

Bundesministerium für Bildung und Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06272K

Reference70 articles.

1. The Underappreciated Role of Allostery in the Cellular Network

2. Discovery of hidden allosteric sites as novel targets for allosteric drug design

3. Emerging Computational Methods for the Rational Discovery of Allosteric Drugs

4. Allosteric Regulation at the Crossroads of New Technologies: Multiscale Modeling, Networks, and Machine Learning

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