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The hydrogen bonding (cutoff distance of 2.8 3.2 Å between donor and acceptor) and hydrophobic interactions between ligand and protein were calculated using Getneares, a program available with DOCK version 3.1.4 [3.1.4
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In this study, Surflex-dock version 2.5 was used for all calculations.
However, the ready-to-dock version contains only (sim )2.2 M molecules, as ZINC applies some filtering rules in its preparation protocol.
The automated docking studies were carried out using Auto-Dock version 4.0 as implemented through the graphical user interface AutoDock Tools (ADT 1.5.2).
The docking was performed using Gold software for flexible ligand docking (version 5.2.2) (Jones et al., 1997 ).
The possible interaction between CRYBA3 and the V-ATPase monomer was tested using an interactive protein docking and molecular superposition program Hex Protein Docking, version 6.3 (http://hex.loria.fr/manual63/hex_manual.pdf).pdf
These qualitative tests revealed no difference between cells bearing docking or non-docking versions of the sensor.
8, 39 The complexes of each neurotoxin with the Kv1.3 channel were generated by docking methods using the fully automatic ClusPro protein protein docking server version 2.0 that uses PIPER, a fast Fourier transform (FFT -based protein docking program.
The GOLD docking program (version 5.0)[ 51] was used to dock the models into the aromatase crystal structure (PDB: 3EQM .[ 50] The binding site was defined as a 10 Å sphere around the androstenedione that is present in the crystal structure.
We used the "ensemble-flexible docking protocol", a built-in function of the GOLD docking package (version 5.0, Cambridge Crystallographic Data Centre).
Molecular docking studies were performed using GOLD (Genetic Optimization for Ligand Docking) program version 5.1.
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