| Assay Method Information | |
| | Molecular Docking |
| Description: | The atomic co-ordinates of CK2α were retrieved from the Protein Data Bank [PDB ID: 3PE1] by deleting the heteroatoms except for water molecules within 6.5 of the ligand. Compounds 12, 23, 10, and 27 were constructed with the SYBYL 8.1 programa using compound CX-4945 as the template and were energy minimized with the Tripos force field. The chemical structures and IC50 values of the tricyclic quinoline analogs are shown in Figure 1. Four compounds were docked into the active site of CK2α using the molecular docking program Genetic Optimization for Ligand Docking (GOLD) version 3.0. The active site of CK2α was defined as a 6.5- -radius sphere centered on CX-4945, which comprise all complete amino acids there in. The crystal structure of CK2a in complex with compound CX-4945 was used to optimize docking parameters and evaluate the reliability of the docking methods. The standard default genetic algorithm (GA) parameters were used for all calculations and applied to predi |
| Affinity data for this assay | |
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