title: 12-Bromododecanoic acid binds inside the calyx of bovine beta-lactoglobulin.
abstract: The X-ray structure of bovine beta-lactoglobulin with the ligand 12-bromododecanoic acid as a model for fatty acids has been determined at a resolution of 2.23 A in the trigonal lattice Z form. The ligand binds inside the calyx, resolving a long-standing controversy as to where fatty-acid like ligands bind. The carboxylate head group lies at the surface of the molecule, and the lid to the calyx is open at the pH of crystallization (pH 7.3), consistent with the conformation observed in ligand-free bovine beta-lactoglobulin in lattice Z at pH 7.1 and pH 8.2.
authors.affiliation: Centre for Structural Biology, Institute of Fundamental Sciences, Massey University, Palmerston North, New Zealand.
authors.forename: B Y
authors.initials: BY
authors.lastname: Qin
authors.forename: L K
authors.initials: LK
authors.lastname: Creamer
authors.forename: E N
authors.initials: EN
authors.lastname: Baker
authors.forename: G B
authors.initials: GB
authors.lastname: Jameson
mesh_terms: D000818:Animals; D001665:Binding Sites; D002417:Cattle; D018360:Crystallography, X-Ray; D005230:Fatty Acids, Nonesterified / Q000737:chemistry / Q000378:metabolism; D005260:Female; D006863:Hydrogen-Ion Concentration; D007782:Lactoglobulins / Q000737:chemistry* / Q000378:metabolism; D007850:Lauric Acids / Q000737:chemistry*; D008024:Ligands; D008892:Milk / Q000737:chemistry; D008958:Models, Molecular; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D015203:Reproducibility of Results; D012984:Software
chemical_list: D005230:Fatty Acids, Nonesterified; D007782:Lactoglobulins; D007850:Lauric Acids; D008024:Ligands; C034879:12-bromododecanoic acid