[NMR paper] Inter-domain dynamics explored by paramagnetic NMR.

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Inter-domain dynamics explored by paramagnetic NMR.

Related Articles Inter-domain dynamics explored by paramagnetic NMR.

J Am Chem Soc. 2013 Oct 11;

Authors: Russo L, Maestre-Martínez M, Wolff S, Becker S, Griesinger C

Abstract
An ensemble-based approach is presented to explore the conformational space sampled by a multi-domain protein showing moderate inter-domain dynamics in terms of translational and rotational motions. The strategy was applied on a complex of calmodulin (CaM) with the IQ-recognition motif from the voltage-gated calcium channel Cav1.2 (IQ), which adopts three different inter-domain orientations in the crystal. The N60D mutant of calmodulin was used to collect pseudocontact shifts (pcs's) and paramagnetically induced residual dipolar couplings (RDC's) for six different lanthanide ions. Then, starting from the crystal structure, pools of conformations were generated by free MD. We found the three crystal conformations in solution, but four additional MD derived conformations had to be included into the ensemble to fulfill all the paramagnetic data and cross validate optimally against unused paramagnetic data. Alternative approaches lead to similar ensembles. Our "ensemble" approach is a simple and efficient tool to probe and describe the inter-domain dynamics and represents a general method that can be used to provide a proper ensemble description of multi-domain proteins.


PMID: 24111622 [PubMed - as supplied by publisher]



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