X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A
G protein-coupled receptor (GPCR)
adenosine receptors
biophysical mapping (BPM)
free energy perturbation (FEP)
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
14 09 2020
14 09 2020
Historique:
received:
13
03
2020
revised:
18
05
2020
pubmed:
17
6
2020
medline:
19
3
2021
entrez:
17
6
2020
Statut:
ppublish
Résumé
We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X-ray crystallography to reveal the binding mode of an antagonist series to the A
Identifiants
pubmed: 32542862
doi: 10.1002/anie.202003788
pmc: PMC7540567
doi:
Substances chimiques
Purinergic P1 Receptor Antagonists
0
Receptor, Adenosine A2A
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
16536-16543Informations de copyright
© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
Références
J Comput Chem. 2015 Feb 15;36(5):348-54
pubmed: 25487359
J Phys Chem B. 2011 Dec 1;115(47):13880-90
pubmed: 21970461
PLoS Comput Biol. 2014 Apr 17;10(4):e1003585
pubmed: 24743773
Chem Commun (Camb). 2015 Feb 28;51(17):3522-5
pubmed: 25633558
PLoS One. 2014 Oct 06;9(10):e108492
pubmed: 25285959
Mol Pharmacol. 2018 Apr;93(4):323-334
pubmed: 29367257
Nature. 1987 Aug 6-12;328(6130):551-4
pubmed: 3302725
Science. 2008 Nov 21;322(5905):1211-7
pubmed: 18832607
J Med Chem. 2011 Jul 14;54(13):4283-311
pubmed: 21615150
Nucleic Acids Res. 2012 Jan;40(Database issue):D1100-7
pubmed: 21948594
Chem Rev. 2017 Jan 11;117(1):21-37
pubmed: 27333206
Bioorg Med Chem Lett. 2008 Feb 1;18(3):1157-61
pubmed: 18086523
Sci Rep. 2017 Apr 25;7(1):1128
pubmed: 28442765
J Med Chem. 2012 Mar 8;55(5):1898-903
pubmed: 22220592
Comput Struct Biotechnol J. 2013 Apr 02;5:e201302011
pubmed: 24688704
Science. 2012 Jul 13;337(6091):232-6
pubmed: 22798613
J Chem Inf Model. 2015 Nov 23;55(11):2411-20
pubmed: 26457994
J Med Chem. 2012 Mar 8;55(5):1904-9
pubmed: 22250781
Molecules. 2017 Nov 10;22(11):
pubmed: 29125553
Curr Top Med Chem. 2017;17(1):40-58
pubmed: 27448653
Trends Pharmacol Sci. 2018 Jan;39(1):75-89
pubmed: 29203139
J Cheminform. 2019 Apr 2;11(1):26
pubmed: 30941533
J Chem Theory Comput. 2019 Oct 8;15(10):5461-5473
pubmed: 31436990
Biochim Biophys Acta. 2011 May;1808(5):1290-308
pubmed: 21185259
Nat Rev Drug Discov. 2013 Apr;12(4):265-86
pubmed: 23535933
Angew Chem Int Ed Engl. 2020 Sep 14;59(38):16536-16543
pubmed: 32542862
J Chem Inf Model. 2017 Dec 26;57(12):2911-2937
pubmed: 29243483
J Chem Inf Model. 2013 Jul 22;53(7):1700-13
pubmed: 23725291
Nat Rev Drug Discov. 2002 Sep;1(9):727-30
pubmed: 12209152
J Med Chem. 2011 Jul 14;54(13):4312-23
pubmed: 21661720
Nat Rev Drug Discov. 2017 Dec;16(12):829-842
pubmed: 29075003
Pharmacol Rev. 2011 Mar;63(1):1-34
pubmed: 21303899
Bioorg Med Chem Lett. 2006 Dec 1;16(23):5993-7
pubmed: 16971117
Structure. 2011 Sep 7;19(9):1283-93
pubmed: 21885291
J Mol Graph Model. 1998 Aug-Dec;16(4-6):213-25, 261
pubmed: 10522241
Sci Rep. 2018 Jan 8;8(1):41
pubmed: 29311713
Structure. 2017 Aug 1;25(8):1275-1285.e4
pubmed: 28712806