Results for atomic frustratometer manuscript.
1: To visualize the results, one must install pymol or VMD on your personal computer.
To visualize using pymol, please use the following command: $path2pymol/PyMOL example.pdb example.pml
To visualize using VMD, please use the following command: $path2vmd/vmd example.pdb -e example.tcl
2: The compressed file COX1_DRUG_PDB_Frust.zip contains the frustration analyses of inhibitors bound to COX1. Both the selective and non-selective inhibitors are contained.
3: The compressed file COX2_DRUG_PDB_Frust.zip contains the frustration analyses of inhibitors bound to COX2. Both the selective and non-selective inhibitors are contained.
4: The compressed file EGFR_DRUG.zip contains the frustration analyses of inhibitors bound to EGFR kinases.
5: The compressed file Ligand_MOAD_Holo.zip contains the results for surveying atomic frustration in a representative database for protein-ligand complexes. The results are divided into three compressed files.
6: The compressed file Ligand_MOAD_Apo.zip contains the results for surveying atomic frustration in a representative database for proteins-only (ligands are removed). The results are divided into three compressed files.
7: The compressed file Monomer_Survey.tar.gz contains the results for surveying atomic frustration in a non-redundant database of protein monomers.
8: The compressed file Allostery_Survey.tar.gz contains the results for surveying atomic frustration in a database of allosteric pairs with solved crystal structures.
9: The compressed file Enzyme_Survey.tar.gz contains the results for surveying atomic frustration in a database of enzymes. The results are divided into four compressed files due to limits in size.
10: The compressed file BenchMarkII_Monomer_Survey.tar.gz contains the results for frustration analyses of monomeric parts that sits in a complex structure from BenchMarkII database.
11: The compressed file BenchMarkII_Complex_Survey.tar.gz contains the results for frustration analyses of complexes from BenchMarkII database.
The tcl scripts are not included in the compressed folders, and please contact Mingchen Chen if you need them.
For any questions or potential collaborations and obtaining the set of source codes, you may make reasonable request from Mingchen Chen (chenmingchen19931012@gmail.com).