I am using the pseudocontact shifts that occur in the NMR spectrum of a paramagnetic complex to try to define the structure of the complex. In the first stage of the project, it is necessary to assign the spectra of the diamagnetic and paramagnetic systems, in order to obtain experimental constraints to be used in molecular simulations. The system is a complex of DNA and a drug, chromomycin, bound to a single divalent metal ion (cobalt or zinc). The assignment has been almost completed now, and I will soon be moving in to the next stage of developing the simulation protocol. The facilities and staff of the Computer Graphics Laboratory have been extremely helpful during this project. I have utilized the graphics system for studying the structure of a similar complex derived by traditional NMR techniques (NOE). I have used it to understand and rationalize the orientation of the observed magnetic susceptibility tensor in the molecule. I have demonstrated the range of shifts and expected precision in figures, transparencies and slides generated from the graphics system. I have made use of programs available on the NeXT computers for depicting dipolar shift tensors and energy functions.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR001081-19
Application #
5222494
Study Section
Project Start
Project End
Budget Start
Budget End
Support Year
19
Fiscal Year
1996
Total Cost
Indirect Cost
Kozak, John J; Gray, Harry B; Garza-López, Roberto A (2018) Relaxation of structural constraints during Amicyanin unfolding. J Inorg Biochem 179:135-145
Alamo, Lorenzo; Pinto, Antonio; Sulbarán, Guidenn et al. (2018) Lessons from a tarantula: new insights into myosin interacting-heads motif evolution and its implications on disease. Biophys Rev 10:1465-1477
Viswanath, Shruthi; Chemmama, Ilan E; Cimermancic, Peter et al. (2017) Assessing Exhaustiveness of Stochastic Sampling for Integrative Modeling of Macromolecular Structures. Biophys J 113:2344-2353
Chu, Shidong; Zhou, Guangyan; Gochin, Miriam (2017) Evaluation of ligand-based NMR screening methods to characterize small molecule binding to HIV-1 glycoprotein-41. Org Biomol Chem 15:5210-5219
Portioli, Corinne; Bovi, Michele; Benati, Donatella et al. (2017) Novel functionalization strategies of polymeric nanoparticles as carriers for brain medications. J Biomed Mater Res A 105:847-858
Alamo, Lorenzo; Koubassova, Natalia; Pinto, Antonio et al. (2017) Lessons from a tarantula: new insights into muscle thick filament and myosin interacting-heads motif structure and function. Biophys Rev 9:461-480
Nguyen, Hai Dang; Yadav, Tribhuwan; Giri, Sumanprava et al. (2017) Functions of Replication Protein A as a Sensor of R Loops and a Regulator of RNaseH1. Mol Cell 65:832-847.e4
Sofiyev, Vladimir; Kaur, Hardeep; Snyder, Beth A et al. (2017) Enhanced potency of bivalent small molecule gp41 inhibitors. Bioorg Med Chem 25:408-420
Parsonage, Derek; Sheng, Fang; Hirata, Ken et al. (2016) X-ray structures of thioredoxin and thioredoxin reductase from Entamoeba histolytica and prevailing hypothesis of the mechanism of Auranofin action. J Struct Biol 194:180-90
Papale, Alessandro; Morella, Ilaria Maria; Indrigo, Marzia Tina et al. (2016) Impairment of cocaine-mediated behaviours in mice by clinically relevant Ras-ERK inhibitors. Elife 5:

Showing the most recent 10 out of 508 publications