LePro receptor preparation

This protocol prepares the protein receptor for docking using LePro. LePro is designed to automatically add hydrogen atoms to proteins and/or nucleic acids by explicitely considering the protonation state of histidine.

From Scipion-chem, we also provide the option of cleaning the structure from HETATM atoms and selecting specific chains from the input structure.

Input

Note

All parameters include a help button that gives further information for each of them.

LePro receptor preparation form

The result of this protocol is an AtomStruct containing the prepared structure.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests lephar.tests.test_ledock.TestLePro