دورية أكاديمية
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p K a Calculations of GPCRs: Understanding Protonation States in Receptor Activation.

التفاصيل البيبلوغرافية
العنوان: p K a Calculations of GPCRs: Understanding Protonation States in Receptor Activation.
المؤلفون: Barreto CAV; PhD Programme in Experimental Biology and Biomedicine, Institute for Interdisciplinary Research (IIIUC), University of Coimbra, Casa Costa Alemão, 3030-789 Coimbra, Portugal.; CNC─Center for Neuroscience and Cell Biology, Center for Innovative Biomedicine and Biotechnology, University of Coimbra, 3004-504 Coimbra, Portugal., Vitorino JNM; BioSI─Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal., Reis PBPS; BioSI─Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal., Machuqueiro M; BioSI─Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal., Moreira IS; CNC─Center for Neuroscience and Cell Biology, Center for Innovative Biomedicine and Biotechnology, University of Coimbra, 3004-504 Coimbra, Portugal.; Department of Life Sciences, University of Coimbra, Calçada Martim de Freitas, 3000-456 Coimbra, Portugal.
المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2024 Sep 09; Vol. 64 (17), pp. 6850-6856. Date of Electronic Publication: 2024 Aug 16.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Washington, D.C. : American Chemical Society, c2005-
مواضيع طبية MeSH: Protons* , Receptors, G-Protein-Coupled*/chemistry , Receptors, G-Protein-Coupled*/metabolism , Protein Conformation*, Models, Molecular ; Humans ; Hydrogen-Ion Concentration
مستخلص: The increase in the available G protein-coupled receptor (GPCR) structures has been pivotal in helping to understand their activation process. However, the role of protonation-conformation coupling in GPCR activation still needs to be clarified. We studied the protonation behavior of the highly conserved Asp 2.50 residue in five different class A GPCRs (active and inactive conformations) using a linear response approximation (LRA) p K a calculation protocol. We observed consistent differences (1.3 p K units) for the macroscopic p K a values between the inactive and active states of the A2AR and B2AR receptors, indicating the protonation of Asp 2.50 during GPCR activation. This process seems to be specific and not conserved, as no differences were observed in the p K a values of the remaining receptors (CB1R, NT1R, and GHSR).
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المشرفين على المادة: 0 (Protons)
0 (Receptors, G-Protein-Coupled)
تواريخ الأحداث: Date Created: 20240816 Date Completed: 20240909 Latest Revision: 20240914
رمز التحديث: 20240914
مُعرف محوري في PubMed: PMC11388449
DOI: 10.1021/acs.jcim.4c01125
PMID: 39150719
قاعدة البيانات: MEDLINE
الوصف
تدمد:1549-960X
DOI:10.1021/acs.jcim.4c01125