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PDBsum entry 5eic
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References listed in PDB file
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Key reference
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Title
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Binding motifs in the cbp bromodomain: an analysis of 20 crystal structures of complexes with small molecules.
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Authors
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J.Zhu,
J.Dong,
L.Batiste,
A.Unzue,
A.Dolbois,
V.Pascanu,
P.ŚLedź,
C.Nevado,
A.Caflisch.
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Ref.
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ACS Med Chem Lett, 2018,
9,
929-934.
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PubMed id
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Note: In the PDB file this reference is
annotated as "TO BE PUBLISHED". The citation details given above have
been manually determined.
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Abstract
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We analyze 20 crystal structures of complexes between the CBP bromodomain and
small-molecule ligands that belong to eight different chemotypes identified by
docking. The binding motif of the moiety that mimics the natural ligand
(acetylated side chain of lysine) at the bottom of the binding pocket is
conserved. In stark contrast, the rest of the ligands form different
interactions with different side chains and backbone polar groups on the outer
rim of the binding pocket. Hydrogen bonds are direct or water-bridged. van der
Waals contacts are optimized by rotations of hydrophobic side chains and a
slight inward displacement of the ZA loop. Rare types of interactions are
observed for some of the ligands.
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