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- W2088557890 endingPage "16872" @default.
- W2088557890 startingPage "16862" @default.
- W2088557890 abstract "The selective binding between avian and human influenza A viral hemagglutinins (HA) subtype H3 and Neu5Acα2-3 and α2-6Gal (avian α2-3, human α2-6) is qualitatively rationalized by the fragment molecular orbital (FMO) method. We suggest a general model of analyzing protein−ligand interactions based on the electrostatic, polarization, dispersion, and desolvation components obtained from quantum-mechanical calculations at the MP2/6-31G(d) level with the polarizable continuum model of solvation. The favorable avian H3 (A/duck/Ukraine/1963)−avian α2-3 binding arises from the hydrophilic interaction between Gal-4 OH and side-chain NH2CO on Gln226, which is supported by the intermolecular hydrogen-bond network to the 1-COO group on Neu5Ac moiety. A substitution of Gln226Leu in the avian H3 HA1 domain increases the binding affinity to human α2-6 due to the Leu226···human α2-6 dispersion with a small entropic penalty during the complex formation. The remarkable human H3 (A/Aichi/2/1968)−human α2-6 binding is not governed by the Ser228-OH···OH-9 Neu5Ac hydrogen bond. These fragment-based chemical aspects can help design monovalent inhibitors of the influenza viral HA−sialoside binding and the simulation studies on the viral HAs−human α2-6 binding." @default.
- W2088557890 created "2016-06-24" @default.
- W2088557890 creator A5022753285 @default.
- W2088557890 creator A5039582262 @default.
- W2088557890 creator A5058858432 @default.
- W2088557890 date "2010-11-04" @default.
- W2088557890 modified "2023-10-16" @default.
- W2088557890 title "Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations" @default.
- W2088557890 cites W15000766 @default.
- W2088557890 cites W1501974651 @default.
- W2088557890 cites W1529118467 @default.
- W2088557890 cites W1556889165 @default.
- W2088557890 cites W1852662433 @default.
- W2088557890 cites W1963608908 @default.
- W2088557890 cites W1964586466 @default.
- W2088557890 cites W1967013625 @default.
- W2088557890 cites W1967850897 @default.
- W2088557890 cites W1970471992 @default.
- W2088557890 cites W1970601906 @default.
- W2088557890 cites W1971652848 @default.
- W2088557890 cites W1973657947 @default.
- W2088557890 cites W1974533169 @default.
- W2088557890 cites W1975299285 @default.
- W2088557890 cites W1976680858 @default.
- W2088557890 cites W1977124669 @default.
- W2088557890 cites W1977989363 @default.
- W2088557890 cites W1978516907 @default.
- W2088557890 cites W1978904295 @default.
- W2088557890 cites W1981712132 @default.
- W2088557890 cites W1983051226 @default.
- W2088557890 cites W1995766471 @default.
- W2088557890 cites W1995767830 @default.
- W2088557890 cites W1995970359 @default.
- W2088557890 cites W1997151511 @default.
- W2088557890 cites W1997331643 @default.
- W2088557890 cites W1997343899 @default.
- W2088557890 cites W1998768389 @default.
- W2088557890 cites W2001368737 @default.
- W2088557890 cites W2001462701 @default.
- W2088557890 cites W2001758548 @default.
- W2088557890 cites W2002150668 @default.
- W2088557890 cites W2003858467 @default.
- W2088557890 cites W2006070298 @default.
- W2088557890 cites W2006470278 @default.
- W2088557890 cites W2009296046 @default.
- W2088557890 cites W2010186519 @default.
- W2088557890 cites W2010503648 @default.
- W2088557890 cites W2018347072 @default.
- W2088557890 cites W2020693646 @default.
- W2088557890 cites W2021502908 @default.
- W2088557890 cites W2022950330 @default.
- W2088557890 cites W2024048513 @default.
- W2088557890 cites W2024893032 @default.
- W2088557890 cites W2028527094 @default.
- W2088557890 cites W2029288409 @default.
- W2088557890 cites W2029335723 @default.
- W2088557890 cites W2030838838 @default.
- W2088557890 cites W2034655166 @default.
- W2088557890 cites W2035088373 @default.
- W2088557890 cites W2039523393 @default.
- W2088557890 cites W2041806467 @default.
- W2088557890 cites W2042382355 @default.
- W2088557890 cites W2042839347 @default.
- W2088557890 cites W2043875360 @default.
- W2088557890 cites W2044253796 @default.
- W2088557890 cites W2046667071 @default.
- W2088557890 cites W2048902081 @default.
- W2088557890 cites W2049498931 @default.
- W2088557890 cites W2049897957 @default.
- W2088557890 cites W2050586107 @default.
- W2088557890 cites W2051710576 @default.
- W2088557890 cites W2053307059 @default.
- W2088557890 cites W2054597475 @default.
- W2088557890 cites W2054604776 @default.
- W2088557890 cites W2058396756 @default.
- W2088557890 cites W2059782458 @default.
- W2088557890 cites W2063292547 @default.
- W2088557890 cites W2066218699 @default.
- W2088557890 cites W2066464436 @default.
- W2088557890 cites W2066805898 @default.
- W2088557890 cites W2069123478 @default.
- W2088557890 cites W2073630636 @default.
- W2088557890 cites W2075737064 @default.
- W2088557890 cites W2076516207 @default.
- W2088557890 cites W2076595001 @default.
- W2088557890 cites W2082030984 @default.
- W2088557890 cites W2083344809 @default.
- W2088557890 cites W2084961953 @default.
- W2088557890 cites W2091872511 @default.
- W2088557890 cites W2095148640 @default.
- W2088557890 cites W2095398138 @default.
- W2088557890 cites W2096914244 @default.
- W2088557890 cites W2098933757 @default.
- W2088557890 cites W2098943363 @default.
- W2088557890 cites W2102335249 @default.
- W2088557890 cites W2109558687 @default.
- W2088557890 cites W2113770791 @default.
- W2088557890 cites W2114289644 @default.