Sandbox16
From Proteopedia
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| - | "'This sandbox is in use until June 1, 2009 for UMass Chemistry 490a. Others please do not edit this page. Thanks!'" | ||
| - | Sophia Murray 3/3/2009 | ||
| - | + | Protein: human Beta secretase complexed with inhibitor (1tqf) | |
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| - | + | By Amit Shavit and Nikola Finneran | |
| - | + | ||
| + | A small molecule nonpeptide inhibitor of beta-secretase has been developed, and its binding has been defined through crystallographic determination of the enzyme-inhibitor complex. The molecule is shown to bind to the catalytic aspartate residues in an unprecedented manner in the field of aspartyl protease inhibition. Additionally, the complex reveals a heretofore unknown S(3) subpocket that is created by the inhibitor. This structure has served an important role in the design of newer beta-secretase inhibitors. (http://www.proteopedia.org/wiki/index.php/1tqf) | ||
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| + | Our protein is mostly composed of <scene name='Sandbox16/Mynewscene/1'>alpha helices</scene> (shown in red) and <scene name='Sandbox16/Mynewscene1/1'>beta sheets</scene> (shown in blue) which contain some of the <scene name='Sandbox16/Mynewscene2/1'>hydrophobic regions</scene> (shown in purple). The <scene name='Sandbox16/Mynewscene3/1'>ligand</scene> in the center is highlighted in yellow. | ||
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| + | Reference: Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases., Coburn CA, Stachel SJ, Li YM, Rush DM, Steele TG, Chen-Dodson E, Holloway MK, Xu M, Huang Q, Lai MT, DiMuzio J, Crouthamel MC, Shi XP, Sardana V, Chen Z, Munshi S, Kuo L, Makara GM, Annis DA, Tadikonda PK, Nash HM, Vacca JP, Wang T, J Med Chem. 2004 Dec 2;47(25):6117-9. PMID:15566281 | ||
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| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. | ||
Replace the PDB id (use lowercase!) after the STRUCTURE_ and after PDB= to load | Replace the PDB id (use lowercase!) after the STRUCTURE_ and after PDB= to load | ||
and display another structure. | and display another structure. | ||
| - | {{ | + | |
| + | {{STRUCTURE_1tqf | PDB=1tqf | SCENE=1 }} | ||
Revision as of 03:56, 4 March 2009
Protein: human Beta secretase complexed with inhibitor (1tqf)
By Amit Shavit and Nikola Finneran
A small molecule nonpeptide inhibitor of beta-secretase has been developed, and its binding has been defined through crystallographic determination of the enzyme-inhibitor complex. The molecule is shown to bind to the catalytic aspartate residues in an unprecedented manner in the field of aspartyl protease inhibition. Additionally, the complex reveals a heretofore unknown S(3) subpocket that is created by the inhibitor. This structure has served an important role in the design of newer beta-secretase inhibitors. (http://www.proteopedia.org/wiki/index.php/1tqf)
Our protein is mostly composed of (shown in red) and (shown in blue) which contain some of the (shown in purple). The in the center is highlighted in yellow.
Reference: Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases., Coburn CA, Stachel SJ, Li YM, Rush DM, Steele TG, Chen-Dodson E, Holloway MK, Xu M, Huang Q, Lai MT, DiMuzio J, Crouthamel MC, Shi XP, Sardana V, Chen Z, Munshi S, Kuo L, Makara GM, Annis DA, Tadikonda PK, Nash HM, Vacca JP, Wang T, J Med Chem. 2004 Dec 2;47(25):6117-9. PMID:15566281
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
Replace the PDB id (use lowercase!) after the STRUCTURE_ and after PDB= to load and display another structure.
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| 1tqf, resolution 1.80Å () | |||||||||
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| Ligands: | |||||||||
| Gene: | BACE1, BACE (Homo sapiens) | ||||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||||
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||
