The results were validated by comparison with mutagenesis data available in the literature for these two ligands, and subsequently corroborated by the recently described mGlu5 crystal structure.
Considering numerous unsettled questions in the literature, while with a large amount of structural, kinetic, and mutagenesis data available for CAZymes, there is a pressing need and an abundant opportunity for collaborative computational and experimental investigations with the aim to unlock the secrets of CAZyme catalysis at an atomic level.
These predictions were validated against the mutagenesis data available from the RILM online database [69], and were found to be in agreement with previous insulin binding models.
The plant zinc transporter PtdMTP1 was chosen, since, to our knowledge, it is the only eukaryotic CDF for which various site directed mutagenesis data are already available [ 23].
We used our experimental chemical shift perturbation, transferred-NOESY and mutagenesis data, together with available literature data to create a structural model for the PSIP1-PWWP-nucleosome complex with Haddock version 2.1 [ 33] and CNS 1.3 [ 51, 55].
The results allowed for the identification of amino acids that discriminate between selective and non-selective compounds for each 5-HT7/5-HTx recepair pair, which was further compared with available mutagenesis data.
The conserved surfaces on the L1 and CR domains of the IGF1R and IR, when contrasted with the available mutagenesis data, reveal the strong correlation between the degree of evolutionary conservation of an amino acid position and its functional role, such as, in this case, its participation in a protein-protein binding interface.
For any given protein, the totality of the available mutagenesis data is related to the number of laboratories devoted to its function, and the diversity and complexity of standard and novel tools used to study the properties of wild-type and mutant forms of the protein.
At the same time, unlike the case of stability mutagenesis for which databases such as ProTherm [ 36] are already available, or reactivity mutagenesis for which some datasets have been assembled [ 5], solubility mutagenesis data with structural information has not been presented in a unified manner previously.
We provide the first integrated view of the pharmacological, biochemical, and structural data available for this receptor family, by mapping onto the relevant crystal structures all site-directed mutagenesis data, curated and deposited at the GPCR database (available through http://www.gpcrdb.org).
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