CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures
Figure 2
Comparison of the DhaA tunnels identified by CAVER 3.0 with the previously proposed pathways.
(A) The top ranked collective pathways identified throughout the molecular dynamics simulation of DhaA by CAVER 3.0 are all depicted in one frame as pathway centerlines. The p2a and p2b tunnels were initially identified as one collective pathway—p2ab—using the clustering threshold of 4.3. Decreasing the clustering threshold to 3.5 led to the separation of the p2a and p2b tunnels as well as the splitting of the p1 collective pathway into three clusters—p1a, p1a′ and p1b. A random subsample of identified tunnels is shown for clarity. (B) Representative DhaA pathways (surface representation) for the release of products and/or exchange of water solvent as identified previously by RAMD and classical MD simulations [15].