title: Structural changes and binding characteristics of the tetracycline-repressor binding site on induction.
abstract: The binding motif (pharmacophore) for induction and the changes in the structure of the binding site that accompany induction have been determined from molecular-dynamics simulations on the tetracycline-repressor signal-transduction protein. The changes and the induction mechanism are discussed and compared with conclusions drawn from earlier X-ray structures. The differences in inducer strength of tetracycline and 5a,6-anhydrotetracycline are discussed with respect to their interaction in the MD simulations.
authors.affiliation: Computer-Chemie-Centrum der Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
authors.forename: Harald
authors.initials: H
authors.lastname: Lanig
authors.forename: Olaf G
authors.initials: OG
authors.lastname: Othersen
authors.forename: Ute
authors.initials: U
authors.lastname: Seidel
authors.forename: Frank R
authors.initials: FR
authors.lastname: Beierlein
authors.forename: Thomas E
authors.initials: TE
authors.lastname: Exner
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
mesh_terms: D000494:Allosteric Regulation; D000900:Anti-Bacterial Agents / Q000737:chemistry; D001665:Binding Sites; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011500:Protein Synthesis Inhibitors / Q000737:chemistry; D012097:Repressor Proteins / Q000096:biosynthesis / Q000737:chemistry*; D013752:Tetracycline / Q000737:chemistry; D013754:Tetracyclines / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D011500:Protein Synthesis Inhibitors; D012097:Repressor Proteins; D013754:Tetracyclines; C034811:tetracycline resistance-encoding transposon repressor protein; C016229:4-epianhydrotetracycline; D013752:Tetracycline