Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds.

Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Research Abstract Details 

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Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Abstract Text:

Ye Che,Bernard R Brooks,Dennis P Riley,Andrea J H Reaka,Garland R Marshall,

Reverse turns are common structural motifs and recognition sites in protein/protein interactions. The design of peptidomimetics is often based on replacing the amide backbone of peptides by a non-peptidic scaffold while retaining the biologic mode of action. This study evaluates the potential of metal complexes of chiral pentaazacrowns conceptually derived by reduction of cyclic pentapeptides as reverse-turn mimetics. The possible conformations of metal complexes of chiral pentaazacrown scaffolds have been probed by analysis of 28 crystal structures complexed with six different metals (Mn, Fe, Co, Ni, Cu, and Zn). The solvated structures as well as the impact of complexation with different metals/oxidation states have been examined with density functional theory (DFT) calculation as explicitly represented by interactions with a single water molecule. The results suggest that most reverse-turn motifs seen in proteins could be mimicked effectively with a subset of metal complexes of chiral pentaazacrown scaffolds with an RMSD of approximately 0.3 A. Due to the relatively fixed orientation of the pendant chiral side groups in these metal complexes, one can potentially elicit information about the receptor-bound conformation of the parent peptide from their binding affinities. The presence of 20 H-atoms on the pentaazacrown ring that could be functionalized as well as the conformational perturbations available from complexation with different metals offer a desirable diversity to probe receptors for reverse-turn recognition.

Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Publishing Authors By Initials

Y Che,BR Brooks,DP Riley,AJ Reaka,GR Marshall,

For similar polycyclic compounds: macrocyclic compounds: peptides, cyclic research abstracts see: polycyclic compounds: macrocyclic compounds: peptides, cyclic research

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Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Intr

Journal: Chemical biology & drug design

VOLUME: 69

Page Numbers: 99-110

Journal Abbreviation:

ISSN: 1747-0277

DAY: 3

MONTH: Feb

YEAR: 2007

Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Information

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LANGUAGE: eng

NlmUniqueID: 101262549

Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Keywords Mesh Terms:

KEYWORDS: Peptides, Cyclic

MESH TERMS: chemistry

Chemical & Substance for Abstract: Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds. Information

Substance Name: Peptides, Cyclic

Registry Number: 0

Grant and Affiliation Information for Engineering metal complexes of chiral pentaazacrowns as privileged reverse-turn scaffolds.

AFFILIATION: Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892, USA. chey@nhlbi.nih.gov

Country: England

AGENCY: United States NIGMS

GRANT: GM68460

ACRONYM: GM

MEDLINETA: Chem Biol Drug Des

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