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Prime Refinement

DeprecatedDeprecated Nodes version 21.1.156.202102141445 by Schrödinger

The Induced Fit predict sidechains within a distance around the ligand.

Backend implementation

scripts/ifd/refine-binding-siteCLI.py
The script refine-binding-siteCLI.py is used to implement this node.

Options

Distance cutoff
Cutoff distance (in angstroms) from the ligand pose, within which residues that have any atoms are included in the refinement list.

Input Ports

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Complex structures in Maestro format

Output Ports

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Induced fit complex structures in Maestro format

Views

Log output of refine-binding-siteCLI.py
Log output of refine-binding-siteCLI.py

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.3

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Developers

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