title: Spectroscopic Evidences for Strong Hydrogen Bonds with Selenomethionine in Proteins.
abstract: Careful protein structure analysis unravels many unknown and unappreciated noncovalent interactions that control protein structure; one such unrecognized interaction in protein is selenium centered hydrogen bonds (SeCHBs). We report, for the first time, SeCHBs involving the amide proton and selenium of selenomethionine (Mse), i.e., amide-N-H···Se H-bonds discerned in proteins. Using mass selective and conformer specific high resolution vibrational spectroscopy, gold standard quantum chemical calculations at CCSD(T), and in-depth protein structure analysis, we establish that amide-N-H···Se and amide-N-H···Te H-bonds are as strong as conventional amide-NH···O and amide-NH···O═C H-bonds despite smaller electronegativity of selenium and tellurium than oxygen. It is in fact, electronegativity, atomic charge, and polarizability of the H-bond acceptor atoms are at play in deciding the strength of H-bonds. The amide-N-H···Se and amide-N-H···Te H-bonds presented here are not only new additions to the ever expanding world of noncovalent interactions, but also are of central importance to design new force-fields for better biomolecular structure simulations.
authors.affiliation: School of Chemical Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.|Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.
authors.forename: V Rao
authors.initials: VR
authors.lastname: Mundlapati
authors.affiliation: School of Chemical Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.|Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.
authors.forename: Dipak Kumar
authors.initials: DK
authors.lastname: Sahoo
authors.affiliation: Tata Institute of Fundamental Research , Homi Bhabha Road, Mumbai 400005, India.
authors.forename: Sanat
authors.initials: S
authors.lastname: Ghosh
authors.affiliation: Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.|School of Biological Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.
authors.forename: Umesh Kumar
authors.initials: UK
authors.lastname: Purame
authors.affiliation: Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.|School of Biological Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.
authors.forename: Shubhant
authors.initials: S
authors.lastname: Pandey
authors.affiliation: Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.|School of Biological Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.
authors.forename: Rudresh
authors.initials: R
authors.lastname: Acharya
authors.affiliation: School of Chemical Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.|Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.
authors.forename: Nitish
authors.initials: N
authors.lastname: Pal
authors.affiliation: School of Chemical Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.|Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.
authors.forename: Prince
authors.initials: P
authors.lastname: Tiwari
authors.affiliation: School of Chemical Sciences, National Institute of Science Education and Research (NISER) , PO- Bhimpur-Padanpur, Via-Jatni, District- Khurda, PIN - 752050, Bhubaneswar, India.|Homi Bhabha National Institute , Training School Complex, Anushakti Nagar, Mumbai 400094, India.
authors.forename: Himansu S
authors.identifier: http://orcid.org/0000-0003-0791-2259
authors.initials: HS
authors.lastname: Biswal
mesh_terms: D000577:Amides / Q000737:chemistry; D018360:Crystallography, X-Ray; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010100:Oxygen / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D011522:Protons; D012643:Selenium / Q000737:chemistry*; D012645:Selenomethionine / Q000737:chemistry*
chemical_list: D000577:Amides; D011506:Proteins; D011522:Protons; D006859:Hydrogen; D012645:Selenomethionine; D012643:Selenium; D009584:Nitrogen; D010100:Oxygen