Neutron crystallography aids in drug design
نویسنده
چکیده
Since drugs bind to their targets through directional H bonding and non-directional hydrophobic and electrostatic interactions, neutron crystallography can help guide structure-based drug design. This is illustrated by McKenna and co-workers [Aggarwal et al. (2016), IUCrJ, 3, 319-325] who describe the room-temperature neutron structure of human carbonic anyhydrase II in complex with the clinical inhibitor methazolamide to 2.2 Å resolution, and compare this with the previously determined room-temperature neutron structure of human carbonic anyhydrase II in complex with the clinical inhibitor acetazolamide to 2.0 Å resolution [Fisher et al. (2012). J. Am. Chem. Soc.134, 14726-14729].
منابع مشابه
Protein structures by spallation neutron crystallography
The Protein Crystallography Station at Los Alamos Neutron Science Center is a high-performance beamline that forms the core of a capability for neutron macromolecular structure and function determination. This capability also includes the Macromolecular Neutron Crystallography (MNC) consortium between Los Alamos (LANL) and Lawrence Berkeley National Laboratories for developing computational too...
متن کاملNeutron Crystallography for the Study of Hydrogen Bonds in Macromolecules.
Abstract: The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especia...
متن کاملStructure-guided, target-based drug discovery - exploiting genome information from HIV to mycobacterial infections.
The use of protein crystallography in structure-guided drug discovery allows identification of potential inhibitor-binding sites and optimisation of interactions of hits and lead compounds with a target protein. An early example of this approach was the use of the structure of HIV protease in designing AIDS antivirals. More recently, use of structure-guided design with fragment-based drug disco...
متن کاملA large , high performance , curved 2 D position - sensitive neutron detector
A new position-sensitive neutron detector has been designed and constructed for a protein crystallography station at LANL’s pulsed neutron source. This station will be one of the most advanced instruments at a major neutron user facility for protein crystallography, fiber and membrane diffraction. The detector, based on neutron absorption in He; has a large sensitive area of 3000 cm; angular co...
متن کاملFifteen years of the Protein Crystallography Station: the coming of age of macromolecular neutron crystallography
The Protein Crystallography Station (PCS), located at the Los Alamos Neutron Scattering Center (LANSCE), was the first macromolecular crystallography beamline to be built at a spallation neutron source. Following testing and commissioning, the PCS user program was funded by the Biology and Environmental Research program of the Department of Energy Office of Science (DOE-OBER) for 13 years (2002...
متن کامل