1njt
From Proteopedia
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|PDB= 1njt |SIZE=350|CAPTION= <scene name='initialview01'>1njt</scene>, resolution 2.50Å | |PDB= 1njt |SIZE=350|CAPTION= <scene name='initialview01'>1njt</scene>, resolution 2.50Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand= | + | |LIGAND= <scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=CFT:TRIFLUOROMETHANE'>CFT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=DMH:N4,N4-DIMETHYL-ASPARAGINE'>DMH</scene>, <scene name='pdbligand=DMK:3,3-DIMETHYL+ASPARTIC+ACID'>DMK</scene> |
| - | |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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= UL80 OR APNG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10359 Human herpesvirus 5]) | |GENE= UL80 OR APNG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10359 Human herpesvirus 5]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2wpo|2WPO]], [[1nju|1NJU]], [[1nkk|1NKK]], [[1nkm|1NKM]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1njt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1njt OCA], [http://www.ebi.ac.uk/pdbsum/1njt PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1njt RCSB]</span> | ||
}} | }} | ||
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[[Category: Qian, C.]] | [[Category: Qian, C.]] | ||
[[Category: Tong, L.]] | [[Category: Tong, L.]] | ||
| - | [[Category: ACE]] | ||
| - | [[Category: CFT]] | ||
| - | [[Category: CL]] | ||
[[Category: hydrolase]] | [[Category: hydrolase]] | ||
[[Category: induced-fit]] | [[Category: induced-fit]] | ||
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[[Category: protease]] | [[Category: protease]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 22:31:24 2008'' |
Revision as of 19:31, 30 March 2008
| |||||||
| , resolution 2.50Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , , , | ||||||
| Gene: | UL80 OR APNG (Human herpesvirus 5) | ||||||
| Activity: | Assemblin, with EC number 3.4.21.97 | ||||||
| Related: | 2WPO, 1NJU, 1NKK, 1NKM
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| 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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