دورية أكاديمية
أعرض في EDS

Rapid Protein-Ligand Affinity Determination by Photoinduced Hyperpolarized NMR.

التفاصيل البيبلوغرافية
العنوان: Rapid Protein-Ligand Affinity Determination by Photoinduced Hyperpolarized NMR.
المؤلفون: Bütikofer M; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland., Stadler GR; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland., Kadavath H; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland., Cadalbert R; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland., Torres F; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland.; NexMR AG, Wiesenstrasse 10A, 8952 Schlieren, Switzerland., Riek R; Institute for Molecular Physical Science, Vladimir Prelog Weg 2, 8093 Zürich, Switzerland.
المصدر: Journal of the American Chemical Society [J Am Chem Soc] 2024 Jul 03; Vol. 146 (26), pp. 17974-17985. Date of Electronic Publication: 2024 Jun 18.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 7503056 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5126 (Electronic) Linking ISSN: 00027863 NLM ISO Abbreviation: J Am Chem Soc Subsets: MEDLINE
أسماء مطبوعة: Publication: Washington, DC : American Chemical Society
Original Publication: Easton, Pa. [etc.]
مواضيع طبية MeSH: Nuclear Magnetic Resonance, Biomolecular*, Ligands ; Protein Binding ; Photochemical Processes ; NIMA-Interacting Peptidylprolyl Isomerase/metabolism ; NIMA-Interacting Peptidylprolyl Isomerase/chemistry ; Proteins/chemistry ; Proteins/metabolism ; Peptides/chemistry ; Peptides/metabolism ; Magnetic Resonance Spectroscopy/methods ; Models, Molecular ; PDZ Domains
مستخلص: The binding affinity determination of protein-ligand complexes is a cornerstone of drug design. State-of-the-art techniques are limited by lengthy and expensive processes. Building upon our recently introduced novel screening method utilizing photochemically induced dynamic nuclear polarization (photo-CIDNP) NMR, we provide the methodological framework to determine binding affinities within 5-15 min using 0.1 mg of protein. The accuracy of our method is demonstrated for the affinity constants of peptides binding to a PDZ domain and fragment ligands binding to the protein PIN1. The method can also be extended to measure the affinity of nonphoto-CIDNP-polarizable ligands in competition binding experiments. Finally, we demonstrate a strong correlation between the ligand-reduced signals in photo-CIDNP-based NMR fragment screening and the well-established saturation transfer difference (STD) NMR. Thus, our methodology measures protein-ligand affinities in the micro- to millimolar range in only a few minutes and informs on the binding epitope in a single-scan experiment, opening new avenues for early stage drug discovery approaches.
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المشرفين على المادة: 0 (Ligands)
0 (NIMA-Interacting Peptidylprolyl Isomerase)
0 (Proteins)
0 (Peptides)
تواريخ الأحداث: Date Created: 20240703 Date Completed: 20240703 Latest Revision: 20240710
رمز التحديث: 20240710
مُعرف محوري في PubMed: PMC11228983
DOI: 10.1021/jacs.4c04000
PMID: 38957136
قاعدة البيانات: MEDLINE
الوصف
تدمد:1520-5126
DOI:10.1021/jacs.4c04000