2hh5

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[[Image:2hh5.gif|left|200px]]<br /><applet load="2hh5" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2hh5.gif|left|200px]]
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caption="2hh5, resolution 1.80&Aring;" />
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'''Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide'''<br />
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{{Structure
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|PDB= 2hh5 |SIZE=350|CAPTION= <scene name='initialview01'>2hh5</scene>, resolution 1.80&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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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|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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|GENE= CTSS ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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}}
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'''Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2HH5 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=ZN:'>ZN</scene>, <scene name='pdbligand=CL:'>CL</scene> and <scene name='pdbligand=GNQ:'>GNQ</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HH5 OCA].
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2HH5 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=2HH5 OCA].
==Reference==
==Reference==
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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://ispc.weizmann.ac.il//pmbin/getpm?pmid=16876402 16876402]
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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: GNQ]]
[[Category: GNQ]]
[[Category: ZN]]
[[Category: ZN]]
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[[Category: arylaminoethyl-amides]]
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[[Category: arylaminoethyl-amide]]
[[Category: cathepsin s]]
[[Category: cathepsin s]]
[[Category: inhibition]]
[[Category: inhibition]]
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[[Category: zinc]]
[[Category: zinc]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:41:53 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:16:59 2008''

Revision as of 15:17, 20 March 2008

Image:2hh5.gif


PDB ID 2hh5

Drag the structure with the mouse to rotate
, resolution 1.80Å
Ligands: , and
Gene: CTSS (Homo sapiens)
Activity: Cathepsin S, with EC number 3.4.22.27
Coordinates: save as pdb, mmCIF, xml



Crystal Structure of Cathepsin S in complex with a Zinc mediated 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

2HH5 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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