1i5v

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[[Image:1i5v.gif|left|200px]]
[[Image:1i5v.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1i5v |SIZE=350|CAPTION= <scene name='initialview01'>1i5v</scene>
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The line below this paragraph, containing "STRUCTURE_1i5v", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=DA:2&#39;-DEOXYADENOSINE-5&#39;-MONOPHOSPHATE'>DA</scene>, <scene name='pdbligand=DC:2&#39;-DEOXYCYTIDINE-5&#39;-MONOPHOSPHATE'>DC</scene>, <scene name='pdbligand=DG:2&#39;-DEOXYGUANOSINE-5&#39;-MONOPHOSPHATE'>DG</scene>, <scene name='pdbligand=DT:THYMIDINE-5&#39;-MONOPHOSPHATE'>DT</scene>, <scene name='pdbligand=PPZ:2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL'>PPZ</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY=
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or leave the SCENE parameter empty for the default display.
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|GENE=
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|DOMAIN=
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{{STRUCTURE_1i5v| PDB=1i5v | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1i5v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1i5v OCA], [http://www.ebi.ac.uk/pdbsum/1i5v PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1i5v RCSB]</span>
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}}
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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'''
'''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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==About this Structure==
==About this Structure==
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1I5V is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/ ]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA].
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Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA].
==Reference==
==Reference==
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]
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: Protein complex]]
 
[[Category: Blackledge, M.]]
[[Category: Blackledge, M.]]
[[Category: Debousy, J C.]]
[[Category: Debousy, J C.]]
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[[Category: Marion, D.]]
[[Category: Marion, D.]]
[[Category: Simorre, J P.]]
[[Category: Simorre, J P.]]
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[[Category: double helix]]
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[[Category: Double helix]]
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[[Category: drug-dna complex]]
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[[Category: Drug-dna complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 19:36:45 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 21:15:06 2008''
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Revision as of 16:36, 2 May 2008

Image:1i5v.gif

Template:STRUCTURE 1i5v

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


Overview

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.

About this Structure

Full crystallographic information is available from OCA.

Reference

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 Page seeded by OCA on Fri May 2 19:36:45 2008

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