2qmd: Difference between revisions
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|PDB= 2qmd |SIZE=350|CAPTION= <scene name='initialview01'>2qmd</scene>, resolution 1.650Å | |PDB= 2qmd |SIZE=350|CAPTION= <scene name='initialview01'>2qmd</scene>, resolution 1.650Å | ||
|SITE= <scene name='pdbsite=AC1:Cs7+Binding+Site+For+Residue+A+1'>AC1</scene>, <scene name='pdbsite=AC2:Cs7+Binding+Site+For+Residue+B+1'>AC2</scene>, <scene name='pdbsite=AC3:Tar+Binding+Site+For+Residue+A+448'>AC3</scene>, <scene name='pdbsite=AC4:Tar+Binding+Site+For+Residue+A+2'>AC4</scene> and <scene name='pdbsite=AC5:Tar+Binding+Site+For+Residue+B+3'>AC5</scene> | |SITE= <scene name='pdbsite=AC1:Cs7+Binding+Site+For+Residue+A+1'>AC1</scene>, <scene name='pdbsite=AC2:Cs7+Binding+Site+For+Residue+B+1'>AC2</scene>, <scene name='pdbsite=AC3:Tar+Binding+Site+For+Residue+A+448'>AC3</scene>, <scene name='pdbsite=AC4:Tar+Binding+Site+For+Residue+A+2'>AC4</scene> and <scene name='pdbsite=AC5:Tar+Binding+Site+For+Residue+B+3'>AC5</scene> | ||
|LIGAND= <scene name='pdbligand=CS7:'>CS7</scene> | |LIGAND= <scene name='pdbligand=CS7:N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE'>CS7</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]], [[2qmf|2qmf]], [[2qmg|2qmg]], [[2qp8|2qp8]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2qmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2qmd OCA], [http://www.ebi.ac.uk/pdbsum/2qmd PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2qmd RCSB]</span> | |||
}} | }} | ||
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[[Category: Iserloh, U.]] | [[Category: Iserloh, U.]] | ||
[[Category: Strickland, C O.]] | [[Category: Strickland, C O.]] | ||
[[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 04:50:55 2008'' | ||
Revision as of 04:50, 31 March 2008
| |||||||
| , resolution 1.650Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | , , , and | ||||||
| Ligands: | , | ||||||
| Gene: | BACE1, BACE (Homo sapiens) | ||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||
| Related: | 2qk5, 2qkj, 2qmf, 2qmg, 2qp8
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Structure of BACE Bound to SCH722924
OverviewOverview
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 StructureAbout this Structure
2QMD is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
ReferenceReference
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 04:50:55 2008