2bdl: Difference between revisions
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|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand=4PR:(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE'>4PR</scene> | |LIGAND= <scene name='pdbligand=4PR:(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE'>4PR</scene> | ||
|ACTIVITY= [http://en.wikipedia.org/wiki/Cathepsin_K Cathepsin K], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.38 3.4.22.38] | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Cathepsin_K Cathepsin K], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.38 3.4.22.38] </span> | ||
|GENE= CTSK, CTSO, CTSO2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= CTSK, CTSO, CTSO2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
|DOMAIN= | |||
|RELATEDENTRY= | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2bdl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2bdl OCA], [http://www.ebi.ac.uk/pdbsum/2bdl PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2bdl RCSB]</span> | |||
}} | }} | ||
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==Overview== | ==Overview== | ||
Starting from a potent pantolactone ketoamide cathepsin K inhibitor discovered from structural screening, conversion of the lactone scaffold to a pyrrolidine scaffold allowed exploration of the S(3) subsite of cathepsin K. Manipulation of P3 and P1' groups afforded potent inhibitors with drug-like properties. | Starting from a potent pantolactone ketoamide cathepsin K inhibitor discovered from structural screening, conversion of the lactone scaffold to a pyrrolidine scaffold allowed exploration of the S(3) subsite of cathepsin K. Manipulation of P3 and P1' groups afforded potent inhibitors with drug-like properties. | ||
==About this Structure== | ==About this Structure== | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Shewchuk, L M.]] | [[Category: Shewchuk, L M.]] | ||
[[Category: cathepsin]] | [[Category: cathepsin]] | ||
[[Category: catk]] | [[Category: catk]] | ||
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[[Category: cysteine protease]] | [[Category: cysteine protease]] | ||
''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 02:04:48 2008'' | ||
Revision as of 23:04, 30 March 2008
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| 2bdl, resolution 2.0Å | |||||||||||||
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| Ligands: | 4PR | ||||||||||||
| Gene: | CTSK, CTSO, CTSO2 (Homo sapiens) | ||||||||||||
| Activity: | Cathepsin K, with EC number 3.4.22.38 | ||||||||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor
Overview
Starting from a potent pantolactone ketoamide cathepsin K inhibitor discovered from structural screening, conversion of the lactone scaffold to a pyrrolidine scaffold allowed exploration of the S(3) subsite of cathepsin K. Manipulation of P3 and P1' groups afforded potent inhibitors with drug-like properties.
About this Structure
2BDL is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors., Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH Jr, Wright LL, Bioorg Med Chem Lett. 2006 Mar 15;16(6):1735-9. Epub 2006 Jan 11. PMID:16376075
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