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PDBsum entry 444d
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References listed in PDB file
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Key reference
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Title
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Structures of m-Iodo hoechst-Dna complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
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Authors
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C.J.Squire,
L.J.Baker,
G.R.Clark,
R.F.Martin,
J.White.
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Ref.
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Nucleic Acids Res, 2000,
28,
1252-1258.
[DOI no: ]
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PubMed id
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Abstract
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The DNA photosensitisers m-iodo Hoechst and m-iodo, p-methoxy Hoechst have been
co-crystallised with the oligonucleotide d(CGCGAATTCGCG)(2)and their crystal
structures determined. The crystals were then subjected to slow dehydration,
which reduced their solvent contents from 40 (normal) to 30 (partially
dehydrated) and then 20% (fully dehydrated) and caused a reduction in cell
volume from 68,000 to 60,000 then 51,000 A(3). The dehydration resulted in a
dramatic enhancement of diffraction resolution from approximately 2.6 to beyond
1.5 A. Crystal structures have also been determined for the partially and fully
dehydrated states. The fully dehydrated crystals consist of an infinite
polymeric network, in which neighbouring dodecamer duplexes are crosslinked
through phosphate oxygens via direct bonding to bridging magnesium cations. This
unique three-dimensional structure for DNA is described in detail in the
following companion paper. The present paper details evidence from the sequence
of crystal structures that the DNA is able to breathe locally, allowing the
ligand to leave the minor groove, re-orient in the surrounding solvent medium
and then re-enter the groove in a different orientation and location. The
rearrangement of the minor groove binding ligands during the dehydration process
mimics the binding behaviour of these ligands in solution and in vivo. We also
present details of the DNA-ligand interactions that are consistent with a
hydrogen atom ion mechanism for photocleavage of DNA.
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Secondary reference #1
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Title
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Intermolecular interactions and water structure in a condensed phase b-Dna crystal.
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Authors
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G.R.Clark,
C.J.Squire,
L.J.Baker,
R.F.Martin,
J.White.
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Ref.
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Nucleic Acids Res, 2000,
28,
1259-1265.
[DOI no: ]
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PubMed id
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Headers
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