The pocket crosstalk analysis on simulated systems identifies allosteric signalling, by measuring the exchange of atoms between adjacent pockets. Each pocket (ie, network node) is represented as a green sphere, and pockets are connected via network edges (black lines). The width of each network edge is proportional to the communication frequency. Therefore, the larger the network edge, the more frequently atoms are exchanged between the two pockets indicating a strong dynamic connection. All systems shared a large common pocket located at the interface of the two monomers (appendix 1 [p 17]). Comparative analysis showed that the resistance-conferring mutations, Leu40Phe and Ala101Glu, displayed different network edges during the 100 ns simulations with respect to the wild type, whereas Leu40Val recapitulates the main interaction network as found in the wild type.
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