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1i5v

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[[Image:1i5v.gif|left|200px]]
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{{STRUCTURE_1i5v| PDB=1i5v | SCENE= }}
{{STRUCTURE_1i5v| PDB=1i5v | SCENE= }}
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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===
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==Overview==
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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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(as it appears on PubMed at http://www.pubmed.gov), where 11467931 is the PubMed ID number.
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{{ABSTRACT_PUBMED_11467931}}
==About this Structure==
==About this Structure==
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Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA].
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Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1I5V OCA].
==Reference==
==Reference==
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[[Category: Double helix]]
[[Category: Double helix]]
[[Category: Drug-dna complex]]
[[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 Tue Jul 1 10:28:01 2008''

Revision as of 07:28, 1 July 2008

Image:1i5v.png

Template:STRUCTURE 1i5v

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

Template:ABSTRACT PUBMED 11467931

About this Structure

Full experimental 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 Tue Jul 1 10:28:01 2008

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