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PDBsum entry 4oex
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Hydrolase/hydrolase inhibitor
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PDB id
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4oex
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References listed in PDB file
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Key reference
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Title
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Thermodynamic and structural characterization of halogen bonding in protein-Ligand interactions: a case study of pde5 and its inhibitors.
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Authors
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J.Ren,
Y.He,
W.Chen,
T.Chen,
G.Wang,
Z.Wang,
Z.Xu,
X.Luo,
W.Zhu,
H.Jiang,
J.Shen,
Y.Xu.
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Ref.
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J Med Chem, 2014,
57,
3588-3593.
[DOI no: ]
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PubMed id
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Abstract
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The significance of halogen bonding in protein-ligand interactions has been
recognized recently. We present here the first comprehensive thermodynamic and
structural characterization of halogen bonding in PDE5-inhibitor interactions.
ITC studies reveal that binding strength of the halogen bonding between
chlorine, bromine, and iodine of inhibitor and the protein is -1.57, -3.09, and
-5.59 kJ/mol, respectively. The halogens interact with the designed residue Y612
and an unexpected buried water molecule.
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