1mui: Difference between revisions
New page: left|200px<br /> <applet load="1mui" size="450" color="white" frame="true" align="right" spinBox="true" caption="1mui, resolution 2.8Å" /> '''Crystal structure of... |
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[[Image:1mui.gif|left|200px]]<br /> | [[Image:1mui.gif|left|200px]]<br /><applet load="1mui" size="350" color="white" frame="true" align="right" spinBox="true" | ||
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'''Crystal structure of HIV-1 protease complexed with Lopinavir.'''<br /> | '''Crystal structure of HIV-1 protease complexed with Lopinavir.'''<br /> | ||
==Overview== | ==Overview== | ||
The crystal structure of ABT-378 (lopinavir), bound to the active site of | The crystal structure of ABT-378 (lopinavir), bound to the active site of HIV-1 protease is described. A comparison with crystal structures of ritonavir, A-78791, and BILA-2450 shows some analogous features with previous reported compounds. A cyclic urea unit in the P(2) position of ABT-378 is novel and makes two bidentate hydrogen bonds with Asp 29 of HIV-1 protease. In addition, a previously unreported shift in the Gly 48 carbonyl position is observed. A discussion of the structural features responsible for its high potency against wild-type HIV protease is given along with an analysis of the effect of active site mutations on potency in in vitro assays. | ||
==About this Structure== | ==About this Structure== | ||
1MUI is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1] with AB1 as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http:// | 1MUI is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1] with <scene name='pdbligand=AB1:'>AB1</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1MUI OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: Kao, J.]] | [[Category: Kao, J.]] | ||
[[Category: Kempf, D.]] | [[Category: Kempf, D.]] | ||
[[Category: Norbeck, D | [[Category: Norbeck, D W.]] | ||
[[Category: Park, C.]] | [[Category: Park, C.]] | ||
[[Category: Qin, W.]] | [[Category: Qin, W.]] | ||
[[Category: Sham, H | [[Category: Sham, H L.]] | ||
[[Category: Simmer, R | [[Category: Simmer, R L.]] | ||
[[Category: Stewart, K | [[Category: Stewart, K D.]] | ||
[[Category: Stoll, V.]] | [[Category: Stoll, V.]] | ||
[[Category: Walter, K.]] | [[Category: Walter, K.]] | ||
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[[Category: hydrolase]] | [[Category: hydrolase]] | ||
''Page seeded by [http:// | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:59:07 2008'' | ||
Revision as of 14:59, 21 February 2008
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Crystal structure of HIV-1 protease complexed with Lopinavir.
OverviewOverview
The crystal structure of ABT-378 (lopinavir), bound to the active site of HIV-1 protease is described. A comparison with crystal structures of ritonavir, A-78791, and BILA-2450 shows some analogous features with previous reported compounds. A cyclic urea unit in the P(2) position of ABT-378 is novel and makes two bidentate hydrogen bonds with Asp 29 of HIV-1 protease. In addition, a previously unreported shift in the Gly 48 carbonyl position is observed. A discussion of the structural features responsible for its high potency against wild-type HIV protease is given along with an analysis of the effect of active site mutations on potency in in vitro assays.
About this StructureAbout this Structure
1MUI is a Single protein structure of sequence from Human immunodeficiency virus 1 with as ligand. Active as HIV-1 retropepsin, with EC number 3.4.23.16 Full crystallographic information is available from OCA.
ReferenceReference
X-ray crystallographic structure of ABT-378 (lopinavir) bound to HIV-1 protease., Stoll V, Qin W, Stewart KD, Jakob C, Park C, Walter K, Simmer RL, Helfrich R, Bussiere D, Kao J, Kempf D, Sham HL, Norbeck DW, Bioorg Med Chem. 2002 Aug;10(8):2803-6. PMID:12057670
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