دورية أكاديمية
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A pH-Dependent Coarse-Grained Model for Disordered Proteins: Histidine Interactions Modulate Conformational Ensembles.

التفاصيل البيبلوغرافية
العنوان: A pH-Dependent Coarse-Grained Model for Disordered Proteins: Histidine Interactions Modulate Conformational Ensembles.
المؤلفون: Calinsky R; Department of Chemical and Structural Biology, Weizmann Institute of Science, Rehovot 76100, Israel., Levy Y; Department of Chemical and Structural Biology, Weizmann Institute of Science, Rehovot 76100, Israel.
المصدر: The journal of physical chemistry letters [J Phys Chem Lett] 2024 Sep 19; Vol. 15 (37), pp. 9419-9430. Date of Electronic Publication: 2024 Sep 09.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Washington, D.C. : American Chemical Society
مواضيع طبية MeSH: Histidine*/chemistry , Intrinsically Disordered Proteins*/chemistry , Protein Conformation*, Hydrogen-Ion Concentration ; Static Electricity ; Models, Molecular ; Molecular Dynamics Simulation
مستخلص: Histidine (His) presents a unique challenge for modeling disordered protein conformations, as it is versatile and occurs in both the neutral (His 0 ) and positively charged (His + ) states. These His charge states, which are enabled by its imidazole side chain, influence the electrostatic and short-range interactions of His residues, which potentially engage in cation-π, π-π, and charge-charge interactions. Existing coarse-grained (CG) models often simplify His representation by assigning it an average charge, thereby neglecting these potential short-range interactions. To address this gap, we developed a model for intrinsically disordered proteins (IDPs) that accounts for the properties of histidine (H). The resulting IDPH model is a 21-amino acid CG model incorporating both His charge states. We show that interactions involving previously neglected His 0 are critical for accurate modeling at high pH, where they significantly influence the compaction of His-rich IDPs such as Histatin-5 and CPEB4. These interactions contribute to structural stabilizations primarily via His 0 -His 0 and His 0 -Arg interactions, which are overlooked in models focusing solely on the charged His + state.
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المشرفين على المادة: 4QD397987E (Histidine)
0 (Intrinsically Disordered Proteins)
تواريخ الأحداث: Date Created: 20240909 Date Completed: 20240919 Latest Revision: 20240925
رمز التحديث: 20240925
مُعرف محوري في PubMed: PMC11417990
DOI: 10.1021/acs.jpclett.4c02314
PMID: 39248414
قاعدة البيانات: MEDLINE
الوصف
تدمد:1948-7185
DOI:10.1021/acs.jpclett.4c02314