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[[Image:302d.gif|left|200px]]


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==META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2==
The line below this paragraph, containing "STRUCTURE_302d", creates the "Structure Box" on the page.
<StructureSection load='302d' size='340' side='right'caption='[[302d]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
You may change the PDB parameter (which sets the PDB file loaded into the applet)
== Structural highlights ==
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
<table><tr><td colspan='2'>[[302d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=302D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=302D FirstGlance]. <br>
or leave the SCENE parameter empty for the default display.
</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>
-->
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=RO2:3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL'>RO2</scene></td></tr>
{{STRUCTURE_302d|  PDB=302d  |  SCENE= }}
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=302d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=302d OCA], [https://pdbe.org/302d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=302d RCSB], [https://www.ebi.ac.uk/pdbsum/302d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=302d ProSAT]</span></td></tr>
 
</table>
'''META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2'''
__TOC__
 
</StructureSection>
 
[[Category: Large Structures]]
==Overview==
[[Category: Clark GR]]
An analogue of the DNA binding compound Hoechst 33258, which has the para hydroxyl group altered to be at the meta position, together with the replacement of one benzimidazole group by pyridylimidazole, has been cocrystallized with the dodecanucleotide sequence d(CGCGAATTCGCG)2. The X-ray structure has been determined at 2.2 A resolution and refined to an R factor of 20.1%. The ligand binds in the minor groove at the sequence 5'-AATTC with the bulky piperazine group extending over the CxG base pair. This binding is stabilised by hydrogen bonding and numerous close van der Waals contacts to the surface of the groove walls. The meta-hydroxyl group was found in two distinct orientations, neither of which participates in direct hydrogen bonds to the exocyclic amino group of a guanine base. The conformation of the drug differs from that found previously in other X-ray structures of Hoechst 33258-DNA complexes. There is significant variation between the minor groove widths in the complexes of Hoechst 33258 and the meta-hydroxyl derivative as a result of these conformational differences. Reasons are discussed for the inability of this derivative to actively recognise guanine.
[[Category: Gray EJ]]
 
[[Category: Leupin W]]
==About this Structure==
[[Category: Neidle S]]
Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=302D OCA].  
[[Category: Squire CJ]]
 
==Reference==
Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2., Clark GR, Squire CJ, Gray EJ, Leupin W, Neidle S, Nucleic Acids Res. 1996 Dec 15;24(24):4882-9. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/9017011 9017011]
[[Category: Clark, G R.]]
[[Category: Gray, E J.]]
[[Category: Leupin, W.]]
[[Category: Neidle, S.]]
[[Category: Squire, C J.]]
[[Category: B-dna]]
[[Category: Complexed with drug]]
[[Category: Double helix]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 20:14:41 2008''

Latest revision as of 08:38, 7 February 2024

META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2

302d, resolution 2.20Å

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