1a8g: Difference between revisions
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'''HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910''' | {{Structure | ||
|PDB= 1a8g |SIZE=350|CAPTION= <scene name='initialview01'>1a8g</scene>, resolution 2.50Å | |||
|SITE= | |||
|LIGAND= | |||
|ACTIVITY= [http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16] | |||
|GENE= | |||
}} | |||
'''HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
1A8G is a [ | 1A8G is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1A8G OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/10047488 10047488] | ||
[[Category: HIV-1 retropepsin]] | [[Category: HIV-1 retropepsin]] | ||
[[Category: Human immunodeficiency virus 1]] | [[Category: Human immunodeficiency virus 1]] | ||
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[[Category: hydrolase]] | [[Category: hydrolase]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 09:54:26 2008'' | ||
Revision as of 10:54, 20 March 2008
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| , resolution 2.50Å | |||||||
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| Activity: | HIV-1 retropepsin, with EC number 3.4.23.16 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910
OverviewOverview
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.
About this StructureAbout this Structure
1A8G is a Single protein structure of sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA.
ReferenceReference
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
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