1rwx
From Proteopedia
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|PDB= 1rwx |SIZE=350|CAPTION= <scene name='initialview01'>1rwx</scene>, resolution 1.85Å | |PDB= 1rwx |SIZE=350|CAPTION= <scene name='initialview01'>1rwx</scene>, resolution 1.85Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= <scene name='pdbligand=YBH:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID'>YBH</scene> | + | |LIGAND= <scene name='pdbligand=YBH:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC+ACID'>YBH</scene> |
| - | |ACTIVITY= [http://en.wikipedia.org/wiki/Caspase-1 Caspase-1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.36 3.4.22.36] | + | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Caspase-1 Caspase-1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.36 3.4.22.36] </span> |
|GENE= CASP1, IL1BC, IL1BCE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= CASP1, IL1BC, IL1BCE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[1ice|1ICE]], [[1bmq|1BMQ]], [[1ibc|1IBC]], [[1rwk|1RWK]], [[1rwm|1RWM]], [[1rwn|1RWN]], [[1rwo|1RWO]], [[1rwp|1RWP]], [[1rwv|1RWV]], [[1rww|1RWW]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rwx OCA], [http://www.ebi.ac.uk/pdbsum/1rwx PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1rwx RCSB]</span> | ||
}} | }} | ||
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[[Category: Fahr, B T.]] | [[Category: Fahr, B T.]] | ||
[[Category: Romanowski, M J.]] | [[Category: Romanowski, M J.]] | ||
| - | [[Category: YBH]] | ||
[[Category: hydrolase]] | [[Category: hydrolase]] | ||
[[Category: protein-small molecule inhibitor complex]] | [[Category: protein-small molecule inhibitor complex]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:34:09 2008'' |
Revision as of 20:34, 30 March 2008
| |||||||
| , resolution 1.85Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | |||||||
| Gene: | CASP1, IL1BC, IL1BCE (Homo sapiens) | ||||||
| Activity: | Caspase-1, with EC number 3.4.22.36 | ||||||
| Related: | 1ICE, 1BMQ, 1IBC, 1RWK, 1RWM, 1RWN, 1RWO, 1RWP, 1RWV, 1RWW
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Overview
Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.
About this Structure
1RWX is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Tethering identifies fragment that yields potent inhibitors of human caspase-1., Fahr BT, O'Brien T, Pham P, Waal ND, Baskaran S, Raimundo BC, Lam JW, Sopko MM, Purkey HE, Romanowski MJ, Bioorg Med Chem Lett. 2006 Feb;16(3):559-62. Epub 2005 Nov 4. PMID:16274992
Page seeded by OCA on Sun Mar 30 23:34:09 2008
