Computational analysis of odorant binding to OBPs

POSTER

Abstract

Humans can detect countless odors but the mechanism by which much of the pathway occurs is not elucidated. Odorant binding proteins (OBPs) carry hydrophobic odorants across aqueous mucus to be deposited at olfactory receptors, triggering a neuronal response. The active site within the beta-barrel structure is conducive for hydrophobic odorants, where a lysine residue has been implicated as essential for binding of aldehyde moieties. The studies herein aim to determine the relative stability of various odorant/OBP combinations by energy minimization and computational modeling with ligand docked to active sites in wild-type OBP2A, mutant OBP2A, or OBP2B. The results demonstrate other specific interactions between odorants and protein, revealing wild-type OBP2A may have two binding sites, with initial binding occurring near the barrel opening. Energies indicate protein stability though two ligands are present in the active site. In addition, ligands with similar structures bind the same location on the protein, indicating directionality of the protein in ligand binding.

Authors

  • Bomi Kim

    Departments of Chemistry and Physics, University of Tennessee of Chattanooga

  • Chris Neu

    Florida State University, NHMFL, Institut Neel, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China, Florida State University, Department of Physics, Florida State University, Tallahassee, FL, Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, Florida State University, National High Magnetic Field Laboratory, Institute of Physics, Chinese Academy of Sciences, China, Austin Peay State University, University of Pardubice, Davidson College, Covenant College, Lookout Mtn, GA 30750, Russian Academy of Sciences, Moscow, RU, University of Tennessee Space Institute, Tullahoma, TN, USA, Sandia National Laboratories,* Albuquerque, NM, Arkansas State University, Jonesboro, AK, None, Mississippi State University, Mississippi State University Department of Physics and Astronomy, Florida State University and the National High Magnetic Field Laboratory, Faculte des Sciences et Techniques and Universite Aix-Marseille, MIT Haystack Observatory, Departments of Chemistry and Physics, University of Tennessee of Chattanooga, Departments of Chemistry and Physics, University of Tennessee at Chattanooga, Western Kentucky University, Thomas Jefferson National Accelerator Facility, Newport News, VA, Fermilab, University of Virginia and Fermilab, Indiana University Bloomington, Indiana University Health Proton Therapy Center, University of North Florida, National Superconducting Cyclotron Laboratory, Michigan State University, Flordia State University, Louisiana State University, Washington University, Argonne National Laboratory, Lawrence Berkeley National Laboratory, Department of Physics, Florida State University., JINR, Tsinghua University, LBNL, LBNL/Vanderbilt University, Vanderbilt University, Florida A\&M University, Georgia Institute of Technology, Department of Physics, Virginia Tech, Gatton Academy, Exeter University, Florida International University, Office of Research, University of North Florida, Physics Department, University of North Florida, NSCL, Michigan State University, Physics Department, Florida State University, University of Tennessee-Knoxville, Neel Institut, Kazan Federal University, Bielefeld University, Ben Gurion University, LCIB - CEA, University of Georgia, Lawrence Livermore National Laboratory, Livermore, CA 94550, NHMFL, Tallahassee, USA, Department of Chemistry, University of Waterloo, Ontario, Canada, NHMFL, Tallahassee FL 32310 USA, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany, Wigner Research Center for Physics, Budapest, Hungary, Experimental physics II, University of Augsburg, Germany, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, National High Magnetic Field Laboratory Florida State University, Tallahassee, Florida 32310, IM2NP-CNRS (UMR 7334) and Universite Aix-Marseille, National High Magnetic Field Laboratory Applied Superconductivity Center, Heifei National Lab for Physical Science at Microscale, USTC, Institute of Physics, Chinese Academy of Sciences, Department of Electrical Engineering, Rice University, National High Magnetic Field Laboratory, National High Magnetic Field Laboratory/FSU, University of Virginia

  • Chris Neu

    Florida State University, NHMFL, Institut Neel, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China, Florida State University, Department of Physics, Florida State University, Tallahassee, FL, Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, Florida State University, National High Magnetic Field Laboratory, Institute of Physics, Chinese Academy of Sciences, China, Austin Peay State University, University of Pardubice, Davidson College, Covenant College, Lookout Mtn, GA 30750, Russian Academy of Sciences, Moscow, RU, University of Tennessee Space Institute, Tullahoma, TN, USA, Sandia National Laboratories,* Albuquerque, NM, Arkansas State University, Jonesboro, AK, None, Mississippi State University, Mississippi State University Department of Physics and Astronomy, Florida State University and the National High Magnetic Field Laboratory, Faculte des Sciences et Techniques and Universite Aix-Marseille, MIT Haystack Observatory, Departments of Chemistry and Physics, University of Tennessee of Chattanooga, Departments of Chemistry and Physics, University of Tennessee at Chattanooga, Western Kentucky University, Thomas Jefferson National Accelerator Facility, Newport News, VA, Fermilab, University of Virginia and Fermilab, Indiana University Bloomington, Indiana University Health Proton Therapy Center, University of North Florida, National Superconducting Cyclotron Laboratory, Michigan State University, Flordia State University, Louisiana State University, Washington University, Argonne National Laboratory, Lawrence Berkeley National Laboratory, Department of Physics, Florida State University., JINR, Tsinghua University, LBNL, LBNL/Vanderbilt University, Vanderbilt University, Florida A\&M University, Georgia Institute of Technology, Department of Physics, Virginia Tech, Gatton Academy, Exeter University, Florida International University, Office of Research, University of North Florida, Physics Department, University of North Florida, NSCL, Michigan State University, Physics Department, Florida State University, University of Tennessee-Knoxville, Neel Institut, Kazan Federal University, Bielefeld University, Ben Gurion University, LCIB - CEA, University of Georgia, Lawrence Livermore National Laboratory, Livermore, CA 94550, NHMFL, Tallahassee, USA, Department of Chemistry, University of Waterloo, Ontario, Canada, NHMFL, Tallahassee FL 32310 USA, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany, Wigner Research Center for Physics, Budapest, Hungary, Experimental physics II, University of Augsburg, Germany, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, National High Magnetic Field Laboratory Florida State University, Tallahassee, Florida 32310, IM2NP-CNRS (UMR 7334) and Universite Aix-Marseille, National High Magnetic Field Laboratory Applied Superconductivity Center, Heifei National Lab for Physical Science at Microscale, USTC, Institute of Physics, Chinese Academy of Sciences, Department of Electrical Engineering, Rice University, National High Magnetic Field Laboratory, National High Magnetic Field Laboratory/FSU, University of Virginia

  • Chris Neu

    Florida State University, NHMFL, Institut Neel, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China, Florida State University, Department of Physics, Florida State University, Tallahassee, FL, Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, Florida State University, National High Magnetic Field Laboratory, Institute of Physics, Chinese Academy of Sciences, China, Austin Peay State University, University of Pardubice, Davidson College, Covenant College, Lookout Mtn, GA 30750, Russian Academy of Sciences, Moscow, RU, University of Tennessee Space Institute, Tullahoma, TN, USA, Sandia National Laboratories,* Albuquerque, NM, Arkansas State University, Jonesboro, AK, None, Mississippi State University, Mississippi State University Department of Physics and Astronomy, Florida State University and the National High Magnetic Field Laboratory, Faculte des Sciences et Techniques and Universite Aix-Marseille, MIT Haystack Observatory, Departments of Chemistry and Physics, University of Tennessee of Chattanooga, Departments of Chemistry and Physics, University of Tennessee at Chattanooga, Western Kentucky University, Thomas Jefferson National Accelerator Facility, Newport News, VA, Fermilab, University of Virginia and Fermilab, Indiana University Bloomington, Indiana University Health Proton Therapy Center, University of North Florida, National Superconducting Cyclotron Laboratory, Michigan State University, Flordia State University, Louisiana State University, Washington University, Argonne National Laboratory, Lawrence Berkeley National Laboratory, Department of Physics, Florida State University., JINR, Tsinghua University, LBNL, LBNL/Vanderbilt University, Vanderbilt University, Florida A\&M University, Georgia Institute of Technology, Department of Physics, Virginia Tech, Gatton Academy, Exeter University, Florida International University, Office of Research, University of North Florida, Physics Department, University of North Florida, NSCL, Michigan State University, Physics Department, Florida State University, University of Tennessee-Knoxville, Neel Institut, Kazan Federal University, Bielefeld University, Ben Gurion University, LCIB - CEA, University of Georgia, Lawrence Livermore National Laboratory, Livermore, CA 94550, NHMFL, Tallahassee, USA, Department of Chemistry, University of Waterloo, Ontario, Canada, NHMFL, Tallahassee FL 32310 USA, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany, Wigner Research Center for Physics, Budapest, Hungary, Experimental physics II, University of Augsburg, Germany, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, National High Magnetic Field Laboratory Florida State University, Tallahassee, Florida 32310, IM2NP-CNRS (UMR 7334) and Universite Aix-Marseille, National High Magnetic Field Laboratory Applied Superconductivity Center, Heifei National Lab for Physical Science at Microscale, USTC, Institute of Physics, Chinese Academy of Sciences, Department of Electrical Engineering, Rice University, National High Magnetic Field Laboratory, National High Magnetic Field Laboratory/FSU, University of Virginia

  • Kristin Whitson

    Departments of Chemistry and Physics, University of Tennessee of Chattanooga, Departments of Chemistry and Physics, University of Tennessee at Chattanooga