2hhn: Difference between revisions
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[[Image:2hhn.jpg|left|200px]] | [[Image:2hhn.jpg|left|200px]] | ||
'''Cathepsin S in complex with non covalent arylaminoethyl amide.''' | {{Structure | ||
|PDB= 2hhn |SIZE=350|CAPTION= <scene name='initialview01'>2hhn</scene>, resolution 1.55Å | |||
|SITE= | |||
|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> | |||
|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] | |||
|GENE= CTSS ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |||
}} | |||
'''Cathepsin S in complex with non covalent arylaminoethyl amide.''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
2HHN is a [ | 2HHN is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HHN OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/16876402 16876402] | ||
[[Category: Cathepsin S]] | [[Category: Cathepsin S]] | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
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[[Category: protease]] | [[Category: protease]] | ||
''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 17:17:18 2008'' | ||
Revision as of 15:17, 20 March 2008
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| 2hhn, resolution 1.55Å | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ligands: | SO4 and GNQ | ||||||||||||
| Gene: | CTSS (Homo sapiens) | ||||||||||||
| Activity: | Cathepsin S, with EC number 3.4.22.27 | ||||||||||||
| 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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