1njt

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[[Image:1njt.gif|left|200px]]<br /><applet load="1njt" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1njt.gif|left|200px]]
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caption="1njt, resolution 2.50&Aring;" />
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'''COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR'''<br />
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{{Structure
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|PDB= 1njt |SIZE=350|CAPTION= <scene name='initialview01'>1njt</scene>, resolution 2.50&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene> and <scene name='pdbligand=CFT:TRIFLUOROMETHANE'>CFT</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Assemblin Assemblin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.97 3.4.21.97]
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|GENE= UL80 OR APNG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10359 Human herpesvirus 5])
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}}
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'''COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1NJT is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Human_herpesvirus_5 Human herpesvirus 5] with <scene name='pdbligand=CL:'>CL</scene>, <scene name='pdbligand=ACE:'>ACE</scene> and <scene name='pdbligand=CFT:'>CFT</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Assemblin Assemblin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.97 3.4.21.97] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1NJT OCA].
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1NJT is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Human_herpesvirus_5 Human herpesvirus 5]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1NJT OCA].
==Reference==
==Reference==
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Structural and biochemical studies of inhibitor binding to human cytomegalovirus protease., Khayat R, Batra R, Qian C, Halmos T, Bailey M, Tong L, Biochemistry. 2003 Feb 4;42(4):885-91. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12549906 12549906]
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Structural and biochemical studies of inhibitor binding to human cytomegalovirus protease., Khayat R, Batra R, Qian C, Halmos T, Bailey M, Tong L, Biochemistry. 2003 Feb 4;42(4):885-91. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/12549906 12549906]
[[Category: Assemblin]]
[[Category: Assemblin]]
[[Category: Human herpesvirus 5]]
[[Category: Human herpesvirus 5]]
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[[Category: protease]]
[[Category: protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 14:06:51 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 12:57:47 2008''

Revision as of 10:57, 20 March 2008

Image:1njt.gif


PDB ID 1njt

Drag the structure with the mouse to rotate
, resolution 2.50Å
Ligands: , and
Gene: UL80 OR APNG (Human herpesvirus 5)
Activity: Assemblin, with EC number 3.4.21.97
Coordinates: save as pdb, mmCIF, xml



COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR


Overview

Herpesvirus protease is required for the life cycle of the virus and is an attractive target for the design and development of new anti-herpes agents. The protease belongs to a new class of serine proteases, with a novel backbone fold and a unique Ser-His-His catalytic triad. Here we report the crystal structures of human cytomegalovirus protease in complex with two peptidomimetic inhibitors. The structures reveal a new hydrogen-bonding interaction between the main chain carbonyl of the P(5) residue and the main chain amide of amino acid 137 of the protease, which is important for the binding affinity of the inhibitor. Conformational flexibility was observed in the S(3) pocket of the enzyme, and this is supported by our characterization of several mutants in this pocket. One of the structures is at 2.5 A resolution, allowing us for the first time to locate ordered solvent molecules in the inhibitor complex. The presence of two solvent molecules in the active site may have implications for the design of new inhibitors against this enzyme. Favorable and stereospecific interactions have been established in the S(1)' pocket for one of these inhibitors.

About this Structure

1NJT is a Single protein structure of sequence from Human herpesvirus 5. Full crystallographic information is available from OCA.

Reference

Structural and biochemical studies of inhibitor binding to human cytomegalovirus protease., Khayat R, Batra R, Qian C, Halmos T, Bailey M, Tong L, Biochemistry. 2003 Feb 4;42(4):885-91. PMID:12549906

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