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Crystal structures of ADAMTS-4 (2RJP) and ADAMTS-5(2RJQ) were selected for docking (Glide, Schrödinger Inc., www.schrodinger.com). Amino acid residues located within 14 from the complexed inhibitors were defined as part of the binding site and prepared with the Protein Preparation Wizard of Schrödinger to add hydrogen atoms and appropriate protonation states without further energy minimization. The Glide XP mode was applied for docking with default settings and the top ranked configurations were observed as the predicted binding poses. Results are presented in Supplementary data.
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Docking protocol: Prior to docking, compound 1h was prepared to create meaningful protonation states and cover potential tautomers (LigPrep, Schrödinger Inc., www.schrodinger.com). Crystal structures of ADAMTS-4 (2RJP) and ADAMTS-5(2RJQ) were selected for docking (Glide, Schrödinger Inc., www.schrodinger.com). Amino acid residues located within 14 from the complexed inhibitors were defined as part of the binding site and prepared with the Protein Preparation Wizard of Schrödinger to add hydrogen atoms and appropriate protonation states without further energy minimization. The Glide XP mode was applied for docking with default settings and the top ranked configurations were observed as the predicted binding poses. Results are presented in Supplementary data.
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Docking Protocol: Prior to Docking, Compound 1h Was Prepared to Create Meaningful Protonation States and Cover Potential Tautomers (LigPrep, Schrödinger Inc.)
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