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Table 1 CDK2 Inhibitor Data Set.

From: Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

Entry Structure PDB Resolution (Å) IC50 (μM) Δ G b i n d E x p t
1a 2VTA 2 185.000 -5.292
2a 2VTH 1.9 120.000 -5.558
3a 2VTM 2.25 1000.000 -4.253
4 2VTJb   7.000 -7.308
5a 2VTJ 2.2 1.900 -8.110
6a 2VTR 1.9 1.500 -8.256
7a 2VTS 1.9 0.030 -10.665
8 2VTNb   3.000 -7.829
9a 2VTI 2 0.660 -8.761
10a 2VTL 2 97.000 -5.689
11 2VTNb   25.000 -6.524
12 2VTNb   85.000 -5.770
13a 2VTN 2.2 0.850 -8.606
14 2VTPb   0.730 -8.699
15 2VTTb   1.600 -8.216
16 2VTTb   0.090 -9.988
17a 2VTO 2.19 0.140 -9.716
18a 2VTP 2.15 0.003 -12.082
19 2VTTb   0.025 -10.777
20 2VTTb   0.012 -11.229
21 2VTTb   0.019 -10.946
22 2VTTb   0.038 -10.519
23a 2VTQ 1.9 0.140 -9.716
24a 2VTT 1.68 0.044 -10.429
25 2VTTb   0.910 -8.564
26 2VTTb   0.052 -10.326
27 2VTTb   0.063 -10.208
28a 2VU3 1.85 0.082 -10.045
  1. Structures of the small molecule CDK2 inhibitors are shown, together with the reference PDB structure from which the compound was extracted, the resolution (Å) of the PDB structure, the ligand potency (IC50 in μM) and the experimental free energy of binding (kcal/mol). a) Entries which made up the training sets for each of the MM and QM methods used to estimate the free energy of binding; b) the reference PDB structure used in the modelling the protein-ligand complex where an experimentally determined X-ray structure was not available.