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298d

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==TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2==
==TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2==
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<StructureSection load='298d' size='340' side='right' caption='[[298d]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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<StructureSection load='298d' size='340' side='right'caption='[[298d]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[298d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=298D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=298D FirstGlance]. <br>
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<table><tr><td colspan='2'>[[298d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=298D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=298D FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=D18:2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN'>D18</scene><br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=298d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=298d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=298d RCSB], [http://www.ebi.ac.uk/pdbsum/298d PDBsum]</span></td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=D18:2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN'>D18</scene></td></tr>
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<table>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=298d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=298d OCA], [https://pdbe.org/298d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=298d RCSB], [https://www.ebi.ac.uk/pdbsum/298d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=298d ProSAT]</span></td></tr>
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<div style="background-color:#fffaf0;">
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</table>
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== Publication Abstract from PubMed ==
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Crystal structures are reported of complexes of two novel furan derivatives of berenil with alkyl benzamidine groups bound to the DNA sequence d(CGCGAATTCGCG)2. They have both been determined to 2.2 A resolution and refined to R factors of 16.9% and 18.6%. In both structures the alkyl substituents, cyclopropyl and isopropyl, are found to be orientated away from the floor of the minor groove. The drugs are located in the minor groove by two strong amidinium hydrogen bonds, to the O2 of the thymines situated at the 5' and 3' ends of the AT-rich region. The isopropyl-substituted derivative has a tight hydrogen-bonded water network in the minor groove at one amidine site, which alters the orientation of the isopropyl substituent. This compound has superior DNA-binding properties and activity against Pneumocystis carinii and Cryptosporidium parvum infections in vivo compared to the cyclopropyl derivative, which in turn is superior to the parent furan compound. We suggest that the nature and extent of the interactions of these compounds in the DNA minor groove play an important role in these activities, possibly in conjunction with a DNA-binding protein. The overall effect of these alkyl benzamidine substitutions is to increase the binding of the drugs to the minor groove.
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Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.,Trent JO, Clark GR, Kumar A, Wilson WD, Boykin DW, Hall JE, Tidwell RR, Blagburn BL, Neidle S J Med Chem. 1996 Nov 8;39(23):4554-62. PMID:8917643<ref>PMID:8917643</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Blagburn, B L.]]
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[[Category: Large Structures]]
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[[Category: Boykin, D W.]]
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[[Category: Blagburn BL]]
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[[Category: Clark, G R.]]
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[[Category: Boykin DW]]
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[[Category: Hall, J E.]]
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[[Category: Clark GR]]
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[[Category: Kumar, A.]]
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[[Category: Hall JE]]
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[[Category: Neidle, S.]]
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[[Category: Kumar A]]
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[[Category: Tidwell, R R.]]
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[[Category: Neidle S]]
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[[Category: Trent, J O.]]
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[[Category: Tidwell RR]]
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[[Category: Wilson, W D.]]
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[[Category: Trent JO]]
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[[Category: B-dna]]
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[[Category: Wilson WD]]
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[[Category: Complexed with drug]]
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[[Category: Dna]]
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[[Category: Double helix]]
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Current revision

TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2

PDB ID 298d

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