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  Inferential NMR/X-ray-based structure determination of a dibenzo[a,d]cycloheptenone inhibitor-p38a MAP kinase complex in solution.

Honndorf, V., Coudevylle, N., Laufer, S., Becker, S., Griesinger, C., & Habeck, M. (2012). Inferential NMR/X-ray-based structure determination of a dibenzo[a,d]cycloheptenone inhibitor-p38a MAP kinase complex in solution. Angewandte Chemie-International Edition, 51(10), 2359-2362. doi:10.1002/anie.201105241.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000F-887D-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-C687-A
Genre: Journal Article

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1464949.pdf (Publisher version), 953KB
 
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 Creators:
Honndorf, V.1, Author              
Coudevylle, N.1, Author              
Laufer, S., Author
Becker, S.1, Author              
Griesinger, C.1, Author              
Habeck, M., Author
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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Free keywords: Dibenzo[a,d]cycloheptenones; kinases; NMR spectroscopy; structure elucidation; X-ray diffraction
 Abstract: Complex problem: The crystal structure of p38α mitogen-activated protein kinase in complex with a dibenzo[a,d]cycloheptenone inhibitor was found to be incompatible with NMR data of the same complex in solution. By using inferential structure determination (ISD) with restraints from X-ray crystallography and NMR spectra, a structure that is compatible with both data sets and very close to the X-ray crystal structure was generated (see picture).

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Language(s): eng - English
 Dates: 2012-01-242012-03-05
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201105241
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Title: Angewandte Chemie-International Edition
Source Genre: Journal
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Pages: - Volume / Issue: 51 (10) Sequence Number: - Start / End Page: 2359 - 2362 Identifier: -