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Data mining of geometric data of a specific type of ligand protein interaction in protein crystal structures

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Data_Mining_ProteinDataBank-Python

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

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Data mining of geometric data of a specific type of ligand protein interaction in protein crystal structures


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