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1hiv

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(New page: 200px<br /> <applet load="1hiv" size="450" color="white" frame="true" align="right" spinBox="true" caption="1hiv, resolution 2.0&Aring;" /> '''CRYSTAL STRUCTURE OF...)
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Revision as of 11:59, 8 November 2007

Image:1hiv.gif

1hiv, resolution 2.0Å

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CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A DIHYDROETHYLENE-CONTAINING INHIBITOR: COMPARISONS WITH MOLECULAR MODELING

Overview

The structure of a crystal complex of recombinant human immunodeficiency, virus type 1 (HIV-1) protease with a peptide-mimetic inhibitor containing, a dihydroxyethylene isostere insert replacing the scissile bond has been, determined. The inhibitor is Noa-His-Hch psi [CH(OH)CH(OH)]Vam-Ile-Amp, (U-75875), and its Ki for inhibition of the HIV-1 protease is < 1.0 nM, (Noa = 1-naphthoxyacetyl, Hch = a hydroxy-modified form of, cyclohexylalanine, Vam = a hydroxy-modified form of valine, Amp =, 2-pyridylmethylamine). The structure of the complex has been refined to a, crystallographic R factor of 0.169 at 2.0 A resolution by using restrained, least-squares procedures. Root mean square deviations from ideality are, 0.02 A and 2.4 degrees, for bond lengths and angles, respectively. The, bound inhibitor diastereomer has the R configurations at both of the, hydroxyl chiral carbon atoms. One of the diol hydroxyl groups is, positioned such that it forms hydrogen bonds with both the active site, aspartates, whereas the other interacts with only one of them. Comparison, of this X-ray structure with a model-built structure of the inhibitor, published earlier, reveals similar positioning of the backbone atoms and, of the side-chain atoms in the P2-P2' region, where the interaction with, the protein is strongest. However, the X-ray structure and the model, differ considerably in the location of the P3 and P3' end groups, and also, in the positioning of the second of the two central hydroxyl groups., Reconstruction of the central portion of the model revealed the source of, the hydroxyl discrepancy, which, when corrected, provided a P1-P1', geometry very close to that seen in the X-ray structure.

About this Structure

1HIV is a Single protein structure of sequence from Human immunodeficiency virus 1 with O as ligand. Full crystallographic information is available from OCA.

Reference

Crystal structure of a complex of HIV-1 protease with a dihydroxyethylene-containing inhibitor: comparisons with molecular modeling., Thanki N, Rao JK, Foundling SI, Howe WJ, Moon JB, Hui JO, Tomasselli AG, Heinrikson RL, Thaisrivongs S, Wlodawer A, Protein Sci. 1992 Aug;1(8):1061-72. PMID:1304383

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