Hi I'm doing a molecular docking simulation and I would like to know how to convert the output of CASTp3.0 (Volume, Area, amino acid residues) into the XYZ coordinates of the grid box in autodock tools? Thank you!
Keerthic Aswin
Hi,
you can try manually visualizing each pocket by selecting the corresponding amino acid groups in a visualizer like chimera. And then you can position the grid box in the respective position on the protein in ADT. I’m sorry I cannot think of an automated way to do this conversion in ADT.
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