% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Manzoni:859973,
      author       = {Manzoni, Francesco and Wallerstein, Johan and Schrader,
                      Tobias E. and Ostermann, Andreas and Coates, Leighton and
                      Akke, Mikael and Blakeley, Matthew P. and Oksanen, Esko and
                      Logan, Derek T.},
      title        = {{E}lucidation of {H}ydrogen {B}onding {P}atterns in
                      {L}igand-{F}ree, {L}actose- and {G}lycerol-{B}ound
                      {G}alectin-3{C} by {N}eutron {C}rystallography to {G}uide
                      {D}rug {D}esign},
      journal      = {Journal of medicinal chemistry},
      volume       = {61},
      number       = {10},
      issn         = {1520-4804},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2019-00779},
      pages        = {4412 - 4420},
      year         = {2018},
      abstract     = {The medically important drug target galectin-3 binds
                      galactose-containing moieties on glycoproteins through an
                      intricate pattern of hydrogen bonds to a largely polar
                      surface-exposed binding site. All successful inhibitors of
                      galectin-3 to date have been based on mono- or disaccharide
                      cores closely resembling natural ligands. A detailed
                      understanding of the H-bonding networks in these natural
                      ligands will provide an improved foundation for the design
                      of novel inhibitors. Neutron crystallography is an ideal
                      technique to reveal the geometry of hydrogen bonds because
                      the positions of hydrogen atoms are directly detected rather
                      than being inferred from the positions of heavier atoms as
                      in X-ray crystallography. We present three neutron crystal
                      structures of the C-terminal carbohydrate recognition domain
                      of galectin-3: the ligand-free form and the complexes with
                      the natural substrate lactose and with glycerol, which
                      mimics important interactions made by lactose. The neutron
                      crystal structures reveal unambiguously the exquisite
                      fine-tuning of the hydrogen bonding pattern in the binding
                      site to the natural disaccharide ligand. The ligand-free
                      structure shows that most of these hydrogen bonds are
                      preserved even when the polar groups of the ligand are
                      replaced by water molecules. The protonation states of all
                      histidine residues in the protein are also revealed and
                      correlate well with NMR observations. The structures give a
                      solid starting point for molecular dynamics simulations and
                      computational estimates of ligand binding affinity that will
                      inform future drug design.},
      cin          = {JCNS-FRM-II / Neutronenstreuung ; JCNS-1},
      ddc          = {610},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623) / 6215 - Soft Matter,
                      Health and Life Sciences (POF3-621)},
      pid          = {G:(DE-HGF)POF3-6G15 / G:(DE-HGF)POF3-6G4 /
                      G:(DE-HGF)POF3-6215},
      experiment   = {EXP:(DE-MLZ)BIODIFF-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29672051},
      UT           = {WOS:000433403600011},
      doi          = {10.1021/acs.jmedchem.8b00081},
      url          = {https://juser.fz-juelich.de/record/859973},
}