scholarly journals Exploring the Interaction of SV2A with Racetams Using Homology Modelling, Molecular Dynamics and Site-Directed Mutagenesis

PLoS ONE ◽  
2015 ◽  
Vol 10 (2) ◽  
pp. e0116589 ◽  
Author(s):  
Joanna Lee ◽  
Veronique Daniels ◽  
Zara A. Sands ◽  
Florence Lebon ◽  
Jiye Shi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Homology Modelling ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis

scholarly journals The first crystal structure of human RNase 6 reveals a novel substrate-binding and cleavage site arrangement

2016 ◽  
Vol 473 (11) ◽  
pp. 1523-1536 ◽  
Author(s):  
Guillem Prats-Ejarque ◽  
Javier Arranz-Trullén ◽  
Jose A. Blanco ◽  
David Pulido ◽  
M. Victòria Nogués ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Kinetic Analysis ◽  
Cleavage Site ◽  
Substrate Recognition ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis ◽  
Cleavage Sites ◽  
Human Rnase ◽  
Dynamics Simulations

We describe the first human RNase 6 crystal structure in complex with sulfate anions. Kinetic analysis, site-directed mutagenesis and molecular dynamics simulations identified novel substrate recognition and cleavage sites.

scholarly journals Identification of key binding site residues of MCT1 for AR-C155858 reveals the molecular basis of its isoform selectivity

2015 ◽  
Vol 466 (1) ◽  
pp. 177-188 ◽  
Author(s):  
Bethany Nancolas ◽  
Richard B. Sessions ◽  
Andrew P. Halestrap
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Binding Site ◽  
Molecular Basis ◽  
Specific Inhibitor ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis ◽  
Isoform Specificity ◽  
Isoform Selectivity ◽  
Dynamics Simulations

A combination of molecular modelling, site-directed mutagenesis and molecular dynamics simulations define the binding site of MCT1 for AR-C155858, a potent and specific inhibitor. Key amino acids within the binding site differ between MCT1 and MCT4 accounting for isoform specificity.

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