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

MPS-Authors
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Honndorf,  V.
Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society;

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Coudevylle,  N.
Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society;

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Becker,  S.
Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society;

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Griesinger,  C.
Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society;

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Supplementary Material (public)

1464949_sm_miscellaneous_information.pdf
(Supplementary material), 2MB

Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-887D-E
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).