1i5v

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{{Seed}}
 
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[[Image:1i5v.png|left|200px]]
 
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==SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL INTERCALATED IN THE DNA DUPLEX D(CGATCG)2==
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The line below this paragraph, containing "STRUCTURE_1i5v", creates the "Structure Box" on the page.
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<StructureSection load='1i5v' size='340' side='right'caption='[[1i5v]]' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[1i5v]] is a 2 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1I5V FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">Solution NMR</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=PPZ:2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL'>PPZ</scene></td></tr>
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{{STRUCTURE_1i5v| PDB=1i5v | SCENE= }}
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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=1i5v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1i5v OCA], [https://pdbe.org/1i5v PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1i5v RCSB], [https://www.ebi.ac.uk/pdbsum/1i5v PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1i5v ProSAT]</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 solution structure of the complex formed between d(CGATCG)(2) and 2-(pyrido[1,2-e]purin-4-yl)amino-ethanol, a new antitumor drug under design, has been resolved using NMR spectroscopy and restrained molecular dynamic simulations. The drug molecule intercalates between each of the CpG dinucleotide steps with its side chain lying in the minor groove. Analysis of NMR data establishes a weak stacking interaction between the intercalated ligand and the DNA bases; however, the drug/DNA affinity is enhanced by a hydrogen bond between the hydroxyl group of the end of the intercalant side chain and the amide group of guanine G6. Unrestrained molecular dynamic simulations performed in a water box confirm the stability of the intercalation model. The structure of the intercalated complex enables insight into the structure-activity relationship, allowing rationalization of the design of new antineoplasic agents.
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===SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL INTERCALATED IN THE DNA DUPLEX D(CGATCG)2===
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Solution structure of 2-(pyrido[1,2-e]purin-4-yl)amino-ethanol intercalated in the DNA duplex d(CGATCG)2.,Favier A, Blackledge M, Simorre JP, Crouzy S, Dabouis V, Gueiffier A, Marion D, Debouzy JC Biochemistry. 2001 Jul 31;40(30):8717-26. PMID:11467931<ref>PMID:11467931</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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The line below this paragraph, {{ABSTRACT_PUBMED_11467931}}, adds the Publication Abstract to the page
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<div class="pdbe-citations 1i5v" style="background-color:#fffaf0;"></div>
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(as it appears on PubMed at http://www.pubmed.gov), where 11467931 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_11467931}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[Category: Large Structures]]
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Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA].
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[[Category: Blackledge M]]
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[[Category: Debousy JC]]
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==Reference==
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[[Category: Favier A]]
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Solution structure of 2-(pyrido[1,2-e]purin-4-yl)amino-ethanol intercalated in the DNA duplex d(CGATCG)2., Favier A, Blackledge M, Simorre JP, Crouzy S, Dabouis V, Gueiffier A, Marion D, Debouzy JC, Biochemistry. 2001 Jul 31;40(30):8717-26. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11467931 11467931]
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[[Category: Marion D]]
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[[Category: Blackledge, M.]]
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[[Category: Simorre JP]]
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[[Category: Debousy, J C.]]
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[[Category: Favier, A.]]
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[[Category: Marion, D.]]
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[[Category: Simorre, J P.]]
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[[Category: Double helix]]
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[[Category: Drug-dna complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 10:28:01 2008''
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Current revision

SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL INTERCALATED IN THE DNA DUPLEX D(CGATCG)2

PDB ID 1i5v

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