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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | De Vera, Ian Mitchelle S. Blackburn, Mandy E. Carter, Jeffery D. Dunn, Ben M. Simmerling, Carlos Veloro, Angelo M. Kear, Jamie L. Huang, Xi Fanucci, Gail E. Rocca, James R. |
| Description | Author Affiliation: Huang X ( Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611, USA.) |
| Abstract | Double electron-electron resonance (DEER) spectroscopy was utilized to investigate shifts in conformational sampling induced by nine FDA-approved protease inhibitors (PIs) and a nonhydrolyzable substrate mimic for human immunodeficiency virus type 1 protease (HIV-1 PR) subtype B, subtype C, and CRF_01 A/E. The ligand-bound subtype C protease has broader DEER distance profiles, but trends for inhibitor-induced conformational shifts are comparable to those previously reported for subtype B. Ritonavir, one of the strong-binding inhibitors for subtypes B and C, induces less of the closed conformation in CRF_01 A/E. (1)H-(15)N heteronuclear single-quantum coherence (HSQC) spectra were acquired for each protease construct titrated with the same set of inhibitors. NMR (1)H-(15)N HSQC titration data show that inhibitor residence time in the protein binding pocket, inferred from resonance exchange broadening, shifting or splitting correlates with the degree of ligand-induced flap closure measured by DEER spectroscopy. These parallel results show that the ligand-induced conformational shifts resulting from protein-ligand interactions characterized by DEER spectroscopy of HIV-1 PR obtained at the cryogenic temperature are consistent with more physiological solution protein-ligand interactions observed by solution NMR spectroscopy. |
| ISSN | 15206106 |
| e-ISSN | 15205207 |
| Journal | The Journal of Physical Chemistry B |
| Issue Number | 49 |
| Volume Number | 116 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2012-12-13 |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | HIV Protease Inhibitors Chemistry HIV Protease Thermodynamics Electron Spin Resonance Spectroscopy Isolation & Purification Metabolism Pharmacology Ligands Models, Molecular Nuclear Magnetic Resonance, Biomolecular Protein Conformation Structure-Activity Relationship Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Surfaces, Coatings and Films Materials Chemistry Medicine Physical and Theoretical Chemistry |
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