1i5v
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(New page: 200px<br /><applet load="1i5v" size="450" color="white" frame="true" align="right" spinBox="true" caption="1i5v" /> '''SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-...)
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Revision as of 01:32, 25 November 2007
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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
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
1I5V is a Protein complex structure of sequences from [1] with PPZ as ligand. 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
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