2ky7

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[[Image:2ky7.png|left|200px]]
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==NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate==
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<StructureSection load='2ky7' size='340' side='right' caption='[[2ky7]], [[NMR_Ensembles_of_Models | 5 NMR models]]' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2ky7]] is a 2 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2KY7 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2KY7 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HY2:2-{2-[4-(3-{[(11AS)-7-METHOXY-5-OXO-2,3,5,10,11,11A-HEXAHYDRO-1H-PYRROLO[2,1-C][1,4]BENZODIAZEPIN-8-YL]OXY}PROPYL)PIPERAZIN-1-YL]ETHYL}-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE'>HY2</scene></td></tr>
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<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=2ky7 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ky7 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2ky7 RCSB], [http://www.ebi.ac.uk/pdbsum/2ky7 PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The DNA binding of a naphthalimide drug conjugated through a piperazine containing linker with a pyrrolo[2,1-c][1,4]benzodiazepine (PBD) to d(AACAATTGTT)(2) was studied by a combination of high-resolution (1)H and (31)P 2D NMR spectroscopy and restrained molecular dynamics calculations in explicit solvent. The bifunctional hybrid binds with its PBD moiety covalently linked within the minor groove to a guanine with an S stereochemistry at its covalent linkage site at C11 and a 5'-orientation of its A-ring carrying the linker with the naphthalimide ligand. The latter inserts from the minor groove between an A-A.T-T base pair step resulting in an opposite buckling of the base pairs at the intercalation site and duplex unwinding at adjacent internucleotide steps. There is NMR spectroscopic evidence that the naphthalimide undergoes a ring-flip motion with exchange rates slow to intermediate on the chemical shift time scale at ambient temperatures.
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{{STRUCTURE_2ky7| PDB=2ky7 | SCENE= }}
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NMR structural studies on the covalent DNA binding of a pyrrolobenzodiazepine-naphthalimide conjugate.,Rettig M, Langel W, Kamal A, Weisz K Org Biomol Chem. 2010 Jul 21;8(14):3179-87. Epub 2010 May 20. PMID:20490406<ref>PMID:20490406</ref>
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===NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate===
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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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{{ABSTRACT_PUBMED_20490406}}
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== References ==
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<references/>
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==About this Structure==
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__TOC__
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[[2ky7]] is a 2 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2KY7 OCA].
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</StructureSection>
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==Reference==
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<ref group="xtra">PMID:020490406</ref><references group="xtra"/>
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[[Category: Kamal, A.]]
[[Category: Kamal, A.]]
[[Category: Langel, W.]]
[[Category: Langel, W.]]

Revision as of 11:32, 20 October 2014

NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate

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