Journal of the American Chemical Society

, том 138 , издание 13 , страницы 4393-4400

NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment.

Тип публикации: Journal Article

Дата публикации: 2016-03-23

American Chemical Society (ACS)

Journal of the American Chemical Society

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SJR: 5.491

CiteScore: 22

Impact factor: 16.6

ISSN: 00027863, 15205126

DOI: 10.1021/jacs.5b12391

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PubMed ID: 26943491

General Chemistry

Catalysis

Biochemistry

Colloid and Surface Chemistry

Краткое описание

Molecular replacement in X-ray crystallography is the prime method for establishing structure-activity relationships of pharmaceutically relevant molecules. Such an approach is not available for NMR. Here, we establish a comparable method, called NMR molecular replacement (NMR(2)). The method requires experimentally measured ligand intramolecular NOEs and ligand-protein intermolecular NOEs as well as a previously known receptor structure or model. Our findings demonstrate that NMR(2) may open a new avenue for the fast and robust determination of the interaction site of ligand-protein complexes at atomic resolution.

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Orts J. et al. NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment. // Journal of the American Chemical Society. 2016. Vol. 138. No. 13. pp. 4393-4400.

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Orts J., Wälti M. A., Marsh M., Vera L., Gossert A. D., Güntert P., Riek R. NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment. // Journal of the American Chemical Society. 2016. Vol. 138. No. 13. pp. 4393-4400.

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TY - JOUR

DO - 10.1021/jacs.5b12391

UR - https://doi.org/10.1021/jacs.5b12391

TI - NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment.

T2 - Journal of the American Chemical Society

AU - Orts, Julien

AU - Wälti, Marielle Aulikki

AU - Marsh, May

AU - Vera, Laura

AU - Gossert, Alvar D.

AU - Güntert, Peter

AU - Riek, Roland

PY - 2016

DA - 2016/03/23

PB - American Chemical Society (ACS)

SP - 4393-4400

IS - 13

VL - 138

PMID - 26943491

SN - 0002-7863

SN - 1520-5126

ER -

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@article{2016_Orts,

author = {Julien Orts and Marielle Aulikki Wälti and May Marsh and Laura Vera and Alvar D. Gossert and Peter Güntert and Roland Riek},

title = {NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment.},

journal = {Journal of the American Chemical Society},

year = {2016},

volume = {138},

publisher = {American Chemical Society (ACS)},

month = {mar},

url = {https://doi.org/10.1021/jacs.5b12391},

number = {13},

pages = {4393--4400},

doi = {10.1021/jacs.5b12391}

}

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Orts, Julien, et al. “NMR-Based Determination of the 3D Structure of the Ligand-Protein Interaction Site without Protein Resonance Assignment..” Journal of the American Chemical Society, vol. 138, no. 13, Mar. 2016, pp. 4393-4400. https://doi.org/10.1021/jacs.5b12391.

Издатель

American Chemical Society (ACS)

Журнал

Journal of the American Chemical Society

SCImago Q1

Tоп 10% SCImago

WOS Q1

БС1