Do active site conformations of small ligands correspond to low free-energy solution structures?
- 1 January 1998
- journal article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 12 (6) , 563-572
- https://doi.org/10.1023/a:1008055202136
Abstract
We compare the low free energy structures of ten small, polar ligands in solution to their conformations in their respective receptor active sites. The solution conformations are generated by a...Keywords
This publication has 27 references indexed in Scilit:
- 100 Years lock‐and‐key concept: Are peptide keys shaped and guided to their receptors by the target cell membrane?Biopolymers, 1995
- The Use of Composite Crystal-field Environments in Molecular Recognition and the de Novo Design of Protein LigandsJournal of Molecular Biology, 1994
- 3D database searching in drug designJournal of Medicinal Chemistry, 1992
- Rusting of the Lock and Key Model for Protein-Ligand BindingScience, 1991
- Refined crystal structure of type III chloramphenicol acetyltransferase at 1·75 Å resolutionJournal of Molecular Biology, 1990
- Refinement of the influenza virus hemagglutinin by simulated annealingJournal of Molecular Biology, 1990
- Structural Origins of High-Affinity Biotin Binding to StreptavidinScience, 1989
- A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studiesJournal of Computer-Aided Molecular Design, 1987
- Calculation of the electric potential in the active site cleft due to α-helix dipolesJournal of Molecular Biology, 1982
- The protein data bank: A computer-based archival file for macromolecular structuresJournal of Molecular Biology, 1977