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Using Arabidopsis thaliana AtCHX17 as an example, we combine structural modeling and mutagenesis to provide insights on its protein architecture and transport function which is poorly characterized.
Modeling and mutagenesis studies led to the discovery of a variant of an acyltransferase domain in the erythromycin polyketide synthase capable of accepting a propargylated substrate.
The structure of IL-11 has been the subject of molecular modeling and mutagenesis studies [17] [21].
Molecular modeling and mutagenesis data have consistently suggested the presence of two adjacent potential sites of binding for different classes of allosteric modulators of the human Ca2+ receptor – a member of class C – located within the upper part of the helical bundle.
Here we use crystallography, QM/MM modeling, and mutagenesis to explore this proposed mechanism in further mechanistic detail.
16– 18 Furthermore, modeling and mutagenesis studies confirm that the inner cavity is a binding site for small ionic molecules.
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The structural model and mutagenesis data presented here also provide an opportunity to dissect the functional consequences of specific disruption of DAXX-ATRX in vivo.
Rosenthal and colleagues examined macrodomain mechanisms through molecular dynamics models and mutagenesis of MacroD2, altering its activity toward ADPribosylated-GSK3β and ARTD10.
Our homology model and mutagenesis results indicate that Asn778 and Met1238 are plug and wedge residues, respectively, important for 5mC detection.
In this regard, the suite of clade-specific motifs that we identified should be of value in future structural modelling and mutagenesis studies to understand the diverse enzyme functions in the large BAHD acyltransferase family.
Structural models and mutagenesis studies of TAAR1, TAAR7e, and TAAR7f predicted that ligand binding occurs in the membrane plane, Asp3.32 forms a salt bridge to the ligand amino group, and other transmembrane residues provide a scaffold that supports ligand binding and enables selectivity (Ferrero et al., 2012; Reese et al., 2014).
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