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2qmf
From Proteopedia
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|PDB= 2qmf |SIZE=350|CAPTION= <scene name='initialview01'>2qmf</scene>, resolution 1.750Å | |PDB= 2qmf |SIZE=350|CAPTION= <scene name='initialview01'>2qmf</scene>, resolution 1.750Å | ||
|SITE= <scene name='pdbsite=AC1:Cs9+Binding+Site+For+Residue+A+1'>AC1</scene>, <scene name='pdbsite=AC2:Cs9+Binding+Site+For+Residue+B+1'>AC2</scene>, <scene name='pdbsite=AC3:Tar+Binding+Site+For+Residue+A+2'>AC3</scene> and <scene name='pdbsite=AC4:Tar+Binding+Site+For+Residue+B+3'>AC4</scene> | |SITE= <scene name='pdbsite=AC1:Cs9+Binding+Site+For+Residue+A+1'>AC1</scene>, <scene name='pdbsite=AC2:Cs9+Binding+Site+For+Residue+B+1'>AC2</scene>, <scene name='pdbsite=AC3:Tar+Binding+Site+For+Residue+A+2'>AC3</scene> and <scene name='pdbsite=AC4:Tar+Binding+Site+For+Residue+B+3'>AC4</scene> | ||
| - | |LIGAND= <scene name='pdbligand=CS9:'>CS9</scene> | + | |LIGAND= <scene name='pdbligand=CS9:N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE'>CS9</scene>, <scene name='pdbligand=TAR:D(-)-TARTARIC+ACID'>TAR</scene> |
| - | |ACTIVITY= [http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] | + | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span> |
|GENE= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2qk5|2qk5]], [[2qkj|2qkj]], [[2qmd|2qmd]], [[2qmg|2qmg]], [[2qp8|2qp8]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2qmf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2qmf OCA], [http://www.ebi.ac.uk/pdbsum/2qmf PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2qmf RCSB]</span> | ||
}} | }} | ||
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[[Category: Iserloh, U.]] | [[Category: Iserloh, U.]] | ||
[[Category: Strickland, C O.]] | [[Category: Strickland, C O.]] | ||
| - | [[Category: CS9]] | ||
| - | [[Category: TAR]] | ||
[[Category: alternative splicing]] | [[Category: alternative splicing]] | ||
[[Category: aspartyl protease]] | [[Category: aspartyl protease]] | ||
| Line 37: | Line 38: | ||
[[Category: zymogen]] | [[Category: zymogen]] | ||
| - | ''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 04:50:52 2008'' |
Revision as of 01:50, 31 March 2008
| |||||||
| , resolution 1.750Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | , , and | ||||||
| Ligands: | , | ||||||
| Gene: | BACE1, BACE (Homo sapiens) | ||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||
| Related: | 2qk5, 2qkj, 2qmd, 2qmg, 2qp8
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Structure of BACE Bound to SCH735310
Overview
Based on lead compound 1 identified from the patent literature, we developed novel patentable BACE-1 inhibitors by introducing a cyclic amine scaffold. Extensive SAR studies on both pyrrolidines and piperidines ultimately led to inhibitor 2f, one of the most potent inhibitors synthesized to date.
About this Structure
2QMF is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Potent pyrrolidine- and piperidine-based BACE-1 inhibitors., Iserloh U, Wu Y, Cumming JN, Pan J, Wang LY, Stamford AW, Kennedy ME, Kuvelkar R, Chen X, Parker EM, Strickland C, Voigt J, Bioorg Med Chem Lett. 2008 Jan 1;18(1):414-7. Epub 2007 Nov 6. PMID:18023580
Page seeded by OCA on Mon Mar 31 04:50:52 2008
