2hh5
From Proteopedia
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|PDB= 2hh5 |SIZE=350|CAPTION= <scene name='initialview01'>2hh5</scene>, resolution 1.80Å | |PDB= 2hh5 |SIZE=350|CAPTION= <scene name='initialview01'>2hh5</scene>, resolution 1.80Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <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=ZN:ZINC+ION'>ZN</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] | + | |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]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2hhn|2HHN]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2hh5 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hh5 OCA], [http://www.ebi.ac.uk/pdbsum/2hh5 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2hh5 RCSB]</span> | ||
}} | }} | ||
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[[Category: Spraggon, G.]] | [[Category: Spraggon, G.]] | ||
[[Category: Tully, D C.]] | [[Category: Tully, D C.]] | ||
| - | [[Category: CL]] | ||
| - | [[Category: GNQ]] | ||
| - | [[Category: ZN]] | ||
[[Category: arylaminoethyl-amide]] | [[Category: arylaminoethyl-amide]] | ||
[[Category: cathepsin s]] | [[Category: cathepsin s]] | ||
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[[Category: zinc]] | [[Category: zinc]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:30:25 2008'' |
Revision as of 00:30, 31 March 2008
| |||||||
| , resolution 1.80Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , | ||||||
| Gene: | CTSS (Homo sapiens) | ||||||
| Activity: | Cathepsin S, with EC number 3.4.22.27 | ||||||
| Related: | 2HHN
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| 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
Page seeded by OCA on Mon Mar 31 03:30:25 2008
