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Molecular docking was carried out using Discovery Studio 2017 R2 and the crystal structure of TNIK (PDB ID 5AX9) (http://www.rcsb.org). The protein was prepared using the Prepare Protein module of Discovery Studio 2017 R2 under CHARMm force field [36] and default conditions. The TNIK binding site sphere was defined as a volume using the applicable module in Discovery Studio 2017 R2. The backbone carbonyl group of Glu106, the backbone nitrogen, and the carbonyl groups of Cys108 were selected as hydrogen bond constraints.
Copyright and License information: ©2020 Park, Kim
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