432d

<StructureSection load='432d' size='340' side='right' caption='[[432d]], [[Resolution|resolution]] 1.89&Aring;' scene=''>

<table><tr><td colspan='2'>[[432d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=432D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=432D FirstGlance]. <br>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DAP:6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE'>DAP</scene></td></tr>

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=432d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=432d OCA], [http://pdbe.org/432d PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=432d RCSB], [http://www.ebi.ac.uk/pdbsum/432d PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=432d ProSAT]</span></td></tr>

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== Publication Abstract from PubMed ==

The single-crystal X-ray structure of the complex between the minor groove binder 4',6-diamidino-2-phenylindole (DAPI) and d(GGCCAATTGG) reveals a novel way of off-centered binding, with an unique hydrogen bond between the minor groove binder and a CG base pair. Application of crystal engineering and cryocooling techniques helped to extend the resolution to 1.9 A, resulting in an unambiguous determination of drug conformation and orientation. The structure was refined to completion using SHELXL-93, resulting in a residual factor R of 18. 0% for 3562 reflections with F(o) &gt; 4sigma(F(o)) including 81 water molecules. As the bulky NH(2)-group on guanine is believed to prevent drug binding in the minor groove, the nature and stability of the CG-DAPI contact was further addressed in full detail using ab initio quantum chemical methods. The amino groups involved in the guanine-drug interaction are substantially nonplanar, resulting in an energy gain of about 5 kcal/mol. The combined structural and theoretical data suggest that the guanine NH(2)-group does not destabilize the drug binding to an extent that it prevents complexation.

Crystal structure of d(GGCCAATTGG) complexed with DAPI reveals novel binding mode.,Vlieghe D, Sponer J, Van Meervelt L Biochemistry. 1999 Dec 14;38(50):16443-51. PMID:10600105<ref>PMID:10600105</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>

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<div class="pdbe-citations 432d" style="background-color:#fffaf0;"></div>

== References ==

<references/>

[[Category: Meervelt, L Van]]

[[Category: Vlieghe, D]]

[[Category: 4ss']]

[[Category: Triplet formation]]