Park, Kwang-Su Kim, Jinyoung Chong, Youhoon Choo, Hyunah 2024-01-21T01:32:22Z 2024-01-21T01:32:22Z 2021-09-05 2007-02-20 0253-2964 https://pubs.kist.re.kr/handle/201004/134640 The subtle but significant differences and thereby the lack of consensus in active site structures among the crystal structures of cyclin-dependent kinase 2 (CDK2) has hampered structure-based drug design. In this study, we devised a simple but effective 'mutation, pharmacophore-guided docking, followed by mutation' strategy to generate an "average" CDK2 structure, which was used for ligand docking study to successfully reproduce 30 out of 32 X-ray ligand positions within 2.0 angstrom of heavy atom RMSD. This novel docking method was applied for structure-based 3D QSAR with CoMSIA study of a series of structurally related ligands, which showed a good discrimination between CDK2 binders and nonbinders. English WILEY-V C H VERLAG GMBH CYCLIN-DEPENDENT KINASE STRUCTURE-BASED DESIGN MOLECULAR-FIELD ANALYSIS CRYSTAL-STRUCTURE CDK INHIBITORS BINDING LIGAND IDENTIFICATION FLEXIBILITY MECHANICS A simple and efficient docking method to the cyclin-dependent kinase 2 Article 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.28, no.2, pp.211 - 219 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 28 2 211 219 scie scopus kci ART001041269 000245197800012 2-s2.0-33847198274 Chemistry, Multidisciplinary Chemistry Article CYCLIN-DEPENDENT KINASE STRUCTURE-BASED DESIGN MOLECULAR-FIELD ANALYSIS CRYSTAL-STRUCTURE CDK INHIBITORS BINDING LIGAND IDENTIFICATION FLEXIBILITY MECHANICS CDK2 docking mutation CoMSIA