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2hhn

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|PDB= 2hhn |SIZE=350|CAPTION= <scene name='initialview01'>2hhn</scene>, resolution 1.55&Aring;
|PDB= 2hhn |SIZE=350|CAPTION= <scene name='initialview01'>2hhn</scene>, resolution 1.55&Aring;
|SITE=
|SITE=
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|LIGAND= <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene> and <scene name='pdbligand=GNQ:N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE'>GNQ</scene>
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|LIGAND= <scene name='pdbligand=GNQ:N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE'>GNQ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Cathepsin_S Cathepsin S], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.27 3.4.22.27]
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Cathepsin_S Cathepsin S], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.27 3.4.22.27] </span>
|GENE= CTSS ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
|GENE= CTSS ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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|DOMAIN=
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|RELATEDENTRY=[[2hh5|2HH5]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2hhn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hhn OCA], [http://www.ebi.ac.uk/pdbsum/2hhn PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2hhn RCSB]</span>
}}
}}
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[[Category: Spraggon, G.]]
[[Category: Spraggon, G.]]
[[Category: Tully, D C.]]
[[Category: Tully, D C.]]
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[[Category: GNQ]]
 
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[[Category: SO4]]
 
[[Category: arylaminoethyl amide]]
[[Category: arylaminoethyl amide]]
[[Category: cathepsin s]]
[[Category: cathepsin s]]
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[[Category: protease]]
[[Category: protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:17:18 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:30:35 2008''

Revision as of 00:30, 31 March 2008

Image:2hhn.jpg


PDB ID 2hhn

Drag the structure with the mouse to rotate
, resolution 1.55Å
Ligands: ,
Gene: CTSS (Homo sapiens)
Activity: Cathepsin S, with EC number 3.4.22.27
Related: 2HH5


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Cathepsin S in complex with non covalent arylaminoethyl amide.


Overview

The synthesis and structure-activity relationship of a series of arylaminoethyl amide cathepsin S inhibitors are reported. Optimization of P3 and P2 groups to improve overall physicochemical properties resulted in significant improvements in oral bioavailability over early lead compounds. An X-ray structure of compound 37 bound to the active site of cathepsin S is also reported.

About this Structure

2HHN is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers., Tully DC, Liu H, Chatterjee AK, Alper PB, Epple R, Williams JA, Roberts MJ, Woodmansee DH, Masick BT, Tumanut C, Li J, Spraggon G, Hornsby M, Chang J, Tuntland T, Hollenbeck T, Gordon P, Harris JL, Karanewsky DS, Bioorg Med Chem Lett. 2006 Oct 1;16(19):5112-7. Epub 2006 Jul 28. PMID:16876402

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