1iiq

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Revision as of 15:04, 8 November 2007 by OCA (talk | contribs) (New page: left|200px<br /> <applet load="1iiq" size="450" color="white" frame="true" align="right" spinBox="true" caption="1iiq, resolution 1.83Å" /> '''CRYSTAL STRUCTURE O...)
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File:1iiq.gif


1iiq, resolution 1.83Å

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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR

OverviewOverview

A complex structure of HIV-1 protease with a hydroxyethylamine-containing, inhibitor Boc-Phe-Psi[(S)-CH(OH)CH2NH]-Phe-Gln-Phe-NH2 has been determined, by X-ray diffraction to 1.8 A resolution. The inhibitor is bound in the, active site of the protease dimer with its hydroxyethylamine isostere, participating in hydrogen bonds to the catalytic aspartates 25 and 25' and, glycine 27' of the active site triads via five hydrogen bonds. The, isostere amine interactions with the catalytic aspartates result in a, displacement of the isostere hydroxy group in comparison with the common, position known for analogous hydroxyethylamine containing inhibitors. A, comparison with another inhibitor of this series shows that the change of, one atom of the P2' side chain (Glu/Gln) leads to an altered ability of, creating hydrogen bonds to the active site and within the inhibitor, molecule. The diffraction data collected at a synchrotron radiation source, enabled a detailed analysis of the complex solvation and of alternative, conformations of protein side chains.

About this StructureAbout this Structure

1IIQ is a Single protein structure of sequence from Human immunodeficiency virus - 1 with NH2 and GOL as ligands. Active as HIV-1 retropepsin, with EC number 3.4.23.16 Full crystallographic information is available from OCA.

ReferenceReference

Hydroxyethylamine isostere of an HIV-1 protease inhibitor prefers its amine to the hydroxy group in binding to catalytic aspartates. A synchrotron study of HIV-1 protease in complex with a peptidomimetic inhibitor., Dohnalek J, Hasek J, Duskova J, Petrokova H, Hradilek M, Soucek M, Konvalinka J, Brynda J, Sedlacek J, Fabry M, J Med Chem. 2002 Mar 28;45(7):1432-8. PMID:11906284

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