a Department of
Chemistry, University of Cambridge, Cambridge, CB21EW, United Kingdom
b Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2
1EZ, United Kingdom
c Stewart Computational Chemistry, 15210
Paddington Circle, Colorado Springs, CO 80921,
USA
d Department of
Metabolism Digestion and Reproduction, Imperial College London,
Burlington Danes Building, Hammersmith Hospital Campus, Du Cane Road ,
London, W12 0NN, United Kingdom
*Corresponding author: MrMOPAC@att.net
Contents
Geometries and related material for all ligands (Requires Jmol and/or PyMOL
to be installed in order to view graphical data.)
Geometries and related material for all protein-ligand complexes (Requires
Jmol and/or PyMOL to be installed in order to view graphical data.)
Geometries and related material for the calculation of atom-specific solvation
energies
(Requires Jmol and/or PyMOL to be installed in order to view graphical data.)
Prediction_of_enzyme inhibition (IC50) contributions (Excel spread sheet)
Programs used: MOPAC,
version 22.1.1 -
JSmol -
PyMOL, version 3.0 -
MolProbity, version 4.5.2
Microsoft
Excel
workbook for charts and statistical analysis
Microsoft Excel workbook
showing chemical structures of all
ligands
Source PDB files: 4MDS -
7JUN
Source ligands: CDDVault