This is an example to use BioPython to extract 3D geometric data of specific ligand-protein interactions.
The input file "ccl_ethane_benzene_res3.0.sheet" includes those refined PDBid provided from Protein Data Bank
The resulting information of each type of interaction will be writtin in results folder.
Reference: Do Halogen–Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand–Protein Binding?
Fang-Yu Lin and Alexander D. MacKerell, 2017. https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b04198
-
Notifications
You must be signed in to change notification settings - Fork 0
fylinhub/Data_Mining_ProteinDataBank-Python
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
About
Data mining of geometric data of a specific type of ligand protein interaction in protein crystal structures
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published