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1a8g

From Proteopedia

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{{STRUCTURE_1a8g| PDB=1a8g | SCENE= }}
{{STRUCTURE_1a8g| PDB=1a8g | SCENE= }}
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'''HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910'''
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===HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910===
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==Overview==
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Based on the X-ray structure of the human immunodeficiency virus type-1 (HIV-1) protease in complex with the statine-derived inhibitor SDZ283-910, a 542 ps molecular dynamics trajectory was computed. For comparison with the 805 ps trajectory obtained for the uncomplexed enzyme, the theoretical fluorescence anisotropy decay of the unliganded protease and the inhibitor complex was calculated from the trajectories of the Trp6A/Trp6B and Trp42A/Trp42B transition dipole moments. This enabled us to directly compare the simulated data with the experimental picosecond time-resolved fluorescence data. Fitting both experimental and simulated data to the Kohlrausch-Williams-Watts (KWW) function exp(-t/tauk)beta revealed a very good agreement for the uncomplexed protease as well as for the SDZ283-910 complex. Binding of the inhibitor induced a faster decay of both the experimental and the computed protease fluorescence anisotropy decay. By this integrative approach, the atomic detail of inhibitor-induced changes in the conformational dynamics of the HIV-1 protease was experimentally verified and will be used for further inhibitor optimisation.
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(as it appears on PubMed at http://www.pubmed.gov), where 10047488 is the PubMed ID number.
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{{ABSTRACT_PUBMED_10047488}}
==About this Structure==
==About this Structure==
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[[Category: Scholz, D.]]
[[Category: Scholz, D.]]
[[Category: Hydrolase]]
[[Category: Hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 09:58:08 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 16:22:00 2008''

Revision as of 13:22, 30 June 2008

Image:1a8g.png

Template:STRUCTURE 1a8g

HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910

Template:ABSTRACT PUBMED 10047488

About this Structure

1A8G is a Single protein structure of sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA.

Reference

X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations., Ringhofer S, Kallen J, Dutzler R, Billich A, Visser AJ, Scholz D, Steinhauser O, Schreiber H, Auer M, Kungl AJ, J Mol Biol. 1999 Mar 5;286(4):1147-59. PMID:10047488

Page seeded by OCA on Mon Jun 30 16:22:00 2008

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