Skip to main content
. Author manuscript; available in PMC: 2014 Apr 8.
Published in final edited form as: J Chem Inf Model. 2012 Jul 31;52(8):2273–2286. doi: 10.1021/ci300072q

Table 2.

AutoDock91 Results Results given in terms of the lowest binding energy of the largest conformational clusters are in the first two rows. The RMSD values of superimpositions of the best poses of each drug molecule docked to CDK4 compared to CDK6 are in the last row.

PD-0332991 Fisetin Aminopurvalanol CHEBI: 792520 CHEBI: 792519
CDK4 −8.22 kcal/mol −7.59 kcal/mol −5.97 kcal/mol −7.55 kcal/mol −6.51 kcal/mol
CDK6 −8.05 kcal/mol −6.75 kcal/mol −7.69 kcal/mol −6.81 kcal/mol −6.18 kcal/mol
RMSD 0.57 Å 0.68 Å 0.89 Å 1.83 Å 1.92 Å