title: Crystal structure of the vitamin D nuclear receptor ligand binding domain in complex with a locked side chain analog of calcitriol.
abstract: The crystal structures of vitamin D nuclear receptor (VDR) have revealed that all compounds are anchored by the same residues to the ligand binding pocket (LBP). Based on this observation, a synthetic analog with a locked side chain (21-nor-calcitriol-20(22),23-diyne) has been synthesized in order to gain in entropy energy with a predefined active side chain conformation. The crystal structure of VDR LBD bound to this locked side chain analogue while confirming the docking provides a structural basis for the activity of this compound.
authors.affiliation: Institut de Génétique et de Biologie Moléculaire et Cellulaire, Département de Biologie et de Génomique Structurales, Illkirch F-67400, France.
authors.forename: Natacha
authors.initials: N
authors.lastname: Rochel
authors.forename: Shinji
authors.initials: S
authors.lastname: Hourai
authors.forename: Xenxo
authors.initials: X
authors.lastname: Pérez-García
authors.forename: Antonio
authors.initials: A
authors.lastname: Rumbo
authors.forename: Antonio
authors.initials: A
authors.lastname: Mourino
authors.forename: Dino
authors.initials: D
authors.lastname: Moras
mesh_terms: D001665:Binding Sites; D002117:Calcitriol / Q000031:analogs & derivatives / Q000737:chemistry* / Q000378:metabolism; D019277:Entropy; D006801:Humans; D008024:Ligands; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D018167:Receptors, Calcitriol / Q000737:chemistry* / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D018167:Receptors, Calcitriol; D002117:Calcitriol