GitHub - WelbornGroup/Lawal_ChemBioChem

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Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
1AKE_A37G_1.pdb		1AKE_A37G_1.pdb
1AKE_A37G_10.pdb		1AKE_A37G_10.pdb
1AKE_A37G_11.pdb		1AKE_A37G_11.pdb
1AKE_A37G_12.pdb		1AKE_A37G_12.pdb
1AKE_A37G_13.pdb		1AKE_A37G_13.pdb
1AKE_A37G_14.pdb		1AKE_A37G_14.pdb
1AKE_A37G_15.pdb		1AKE_A37G_15.pdb
1AKE_A37G_16.pdb		1AKE_A37G_16.pdb
1AKE_A37G_17.pdb		1AKE_A37G_17.pdb
1AKE_A37G_18.pdb		1AKE_A37G_18.pdb
1AKE_A37G_19.pdb		1AKE_A37G_19.pdb
1AKE_A37G_2.pdb		1AKE_A37G_2.pdb
1AKE_A37G_20.pdb		1AKE_A37G_20.pdb
1AKE_A37G_21.pdb		1AKE_A37G_21.pdb
1AKE_A37G_22.pdb		1AKE_A37G_22.pdb
1AKE_A37G_23.pdb		1AKE_A37G_23.pdb
1AKE_A37G_24.pdb		1AKE_A37G_24.pdb
1AKE_A37G_25.pdb		1AKE_A37G_25.pdb
1AKE_A37G_3.pdb		1AKE_A37G_3.pdb
1AKE_A37G_4.pdb		1AKE_A37G_4.pdb
1AKE_A37G_5.pdb		1AKE_A37G_5.pdb
1AKE_A37G_6.pdb		1AKE_A37G_6.pdb
1AKE_A37G_7.pdb		1AKE_A37G_7.pdb
1AKE_A37G_8.pdb		1AKE_A37G_8.pdb
1AKE_A37G_9.pdb		1AKE_A37G_9.pdb
1AKE_A55G_1.pdb		1AKE_A55G_1.pdb
1AKE_A55G_10.pdb		1AKE_A55G_10.pdb
1AKE_A55G_11.pdb		1AKE_A55G_11.pdb
1AKE_A55G_12.pdb		1AKE_A55G_12.pdb
1AKE_A55G_13.pdb		1AKE_A55G_13.pdb
1AKE_A55G_14.pdb		1AKE_A55G_14.pdb
1AKE_A55G_15.pdb		1AKE_A55G_15.pdb
1AKE_A55G_16.pdb		1AKE_A55G_16.pdb
1AKE_A55G_17.pdb		1AKE_A55G_17.pdb
1AKE_A55G_18.pdb		1AKE_A55G_18.pdb
1AKE_A55G_19.pdb		1AKE_A55G_19.pdb
1AKE_A55G_2.pdb		1AKE_A55G_2.pdb
1AKE_A55G_20.pdb		1AKE_A55G_20.pdb
1AKE_A55G_21.pdb		1AKE_A55G_21.pdb
1AKE_A55G_22.pdb		1AKE_A55G_22.pdb
1AKE_A55G_23.pdb		1AKE_A55G_23.pdb
1AKE_A55G_24.pdb		1AKE_A55G_24.pdb
1AKE_A55G_25.pdb		1AKE_A55G_25.pdb
1AKE_A55G_3.pdb		1AKE_A55G_3.pdb
1AKE_A55G_4.pdb		1AKE_A55G_4.pdb
1AKE_A55G_5.pdb		1AKE_A55G_5.pdb
1AKE_A55G_6.pdb		1AKE_A55G_6.pdb
1AKE_A55G_7.pdb		1AKE_A55G_7.pdb
1AKE_A55G_8.pdb		1AKE_A55G_8.pdb
1AKE_A55G_9.pdb		1AKE_A55G_9.pdb
1AKE_V135G_1.pdb		1AKE_V135G_1.pdb
1AKE_V135G_10.pdb		1AKE_V135G_10.pdb
1AKE_V135G_11.pdb		1AKE_V135G_11.pdb
1AKE_V135G_12.pdb		1AKE_V135G_12.pdb
1AKE_V135G_13.pdb		1AKE_V135G_13.pdb
1AKE_V135G_14.pdb		1AKE_V135G_14.pdb
1AKE_V135G_15.pdb		1AKE_V135G_15.pdb
1AKE_V135G_16.pdb		1AKE_V135G_16.pdb
1AKE_V135G_17.pdb		1AKE_V135G_17.pdb
1AKE_V135G_18.pdb		1AKE_V135G_18.pdb
1AKE_V135G_19.pdb		1AKE_V135G_19.pdb
1AKE_V135G_2.pdb		1AKE_V135G_2.pdb
1AKE_V135G_20.pdb		1AKE_V135G_20.pdb
1AKE_V135G_21.pdb		1AKE_V135G_21.pdb
1AKE_V135G_22.pdb		1AKE_V135G_22.pdb
1AKE_V135G_23.pdb		1AKE_V135G_23.pdb
1AKE_V135G_24.pdb		1AKE_V135G_24.pdb
1AKE_V135G_25.pdb		1AKE_V135G_25.pdb
1AKE_V135G_3.pdb		1AKE_V135G_3.pdb
1AKE_V135G_4.pdb		1AKE_V135G_4.pdb
1AKE_V135G_5.pdb		1AKE_V135G_5.pdb
1AKE_V135G_6.pdb		1AKE_V135G_6.pdb
1AKE_V135G_7.pdb		1AKE_V135G_7.pdb
1AKE_V135G_8.pdb		1AKE_V135G_8.pdb
1AKE_V135G_9.pdb		1AKE_V135G_9.pdb
1AKE_V142G_1.pdb		1AKE_V142G_1.pdb
1AKE_V142G_10.pdb		1AKE_V142G_10.pdb
1AKE_V142G_11.pdb		1AKE_V142G_11.pdb
1AKE_V142G_12.pdb		1AKE_V142G_12.pdb
1AKE_V142G_13.pdb		1AKE_V142G_13.pdb
1AKE_V142G_14.pdb		1AKE_V142G_14.pdb
1AKE_V142G_15.pdb		1AKE_V142G_15.pdb
1AKE_V142G_16.pdb		1AKE_V142G_16.pdb
1AKE_V142G_17.pdb		1AKE_V142G_17.pdb
1AKE_V142G_18.pdb		1AKE_V142G_18.pdb
1AKE_V142G_19.pdb		1AKE_V142G_19.pdb
1AKE_V142G_2.pdb		1AKE_V142G_2.pdb
1AKE_V142G_20.pdb		1AKE_V142G_20.pdb
1AKE_V142G_21.pdb		1AKE_V142G_21.pdb
1AKE_V142G_22.pdb		1AKE_V142G_22.pdb
1AKE_V142G_23.pdb		1AKE_V142G_23.pdb
1AKE_V142G_24.pdb		1AKE_V142G_24.pdb
1AKE_V142G_25.pdb		1AKE_V142G_25.pdb
1AKE_V142G_3.pdb		1AKE_V142G_3.pdb
1AKE_V142G_4.pdb		1AKE_V142G_4.pdb
1AKE_V142G_5.pdb		1AKE_V142G_5.pdb
1AKE_V142G_6.pdb		1AKE_V142G_6.pdb
1AKE_V142G_7.pdb		1AKE_V142G_7.pdb
1AKE_V142G_8.pdb		1AKE_V142G_8.pdb
1AKE_V142G_9.pdb		1AKE_V142G_9.pdb

Repository files navigation

This repository contains the PDB files and electric field data from DOI:10.1002/cbic.202200097. 
The MD trajectories are available on Zenodo, saved under the paper title (Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase)

All the simulations were done from the source PDB file PDB:1AKE such that the files are named

1AKE_i_j.pdb where i is either WT, A37G, A55G, V135G or V142G and j is a number from 1 to 25 that refers to the conformation number, as described in the paper. The MD trajectories on Zenodo are labelled similarly. 

The electric field data is labeled

401407_i_j.csv where i and j have the meaning described above. In these files:
- the first column is the residue number (including solvent and ligand), 
- the second column is the average electric field and 
- the third column is the standard deviation of the electric field