Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1). Determined by X-ray diffraction at 1.38 Å resolution. Released 18 Sept 2013.
Explore 4L7G in 3D Show helices and sheets RCSB PDB PDBe
4L7G contains 13 α-helices and 30 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 0-2 | 3 | |
| β-strand | 6-9 | 4 | 1 |
| β-strand | 14-20 | 7 | 1 |
| β-strand | 25-32 | 8 | 1 |
| β-strand | 38-41 | 4 | 1 |
| α-helix | 54-56 | 3 | |
| β-strand | 61-70 | 10 | 1 |
| β-strand | 75-86 | 12 | 1 |
| β-strand | 94-106 | 13 | 1 |
| β-strand | 117-120 | 4 | 1 |
| α-helix | 124-126 | 3 | |
| α-helix | 136-143 | 8 | |
| β-strand | 150-154 | 5 | 1 |
| α-helix | 167-168 | 2 | |
| β-strand | 169-176 | 8 | 1 |
| α-helix | 181-183 | 3 | |
| β-strand | 184-192 | 9 | 1 |
| β-strand | 196 | 1 | 2 |
| β-strand | 199 | 1 | 2 |
| β-strand | 200-201 | 2 | 3 |
| β-strand | 203-208 | 6 | 4 |
| β-strand | 211-212 | 2 | 4 |
| α-helix | 217-221 | 5 | |
| β-strand | 225-227 | 3 | 3 |
| β-strand | 234-237 | 4 | 3 |
| α-helix | 238-251 | 14 | |
| α-helix | 259-262 | 4 | |
| β-strand | 268-271 | 4 | 5 |
| α-helix | 277-279 | 3 | |
| α-helix | 281-282 | 2 | |
| β-strand | 283-288 | 6 | 4 |
| β-strand | 294-300 | 7 | 4 |
| α-helix | 302-305 | 4 | |
| β-strand | 306-308 | 3 | 5 |
| β-strand | 317-322 | 6 | 5 |
| β-strand | 324-327 | 4 | 3 |
| β-strand | 331-333 | 3 | 3 |
| α-helix | 335-338 | 4 | |
| β-strand | 341-346 | 6 | 1 |
| β-strand | 351-357 | 7 | 1 |
| β-strand | 362 | 1 | 6 |
| β-strand | 367 | 1 | 6 |
| β-strand | 369-375 | 7 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Beta-secretase 1 | A | protein | 409 | Homo sapiens | P56817 (AlphaFold model) |
>4L7G_1 Beta-secretase 1 (chains A) MGSRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYY QRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFING SNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGG SMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTT NLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVT NQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRI GFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESGNSHHHHHH
| ID | Name | Formula | Copies |
|---|---|---|---|
| 1W0 | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1… | C16 H16 N4 O2 | 1 |
Water and common crystallization additives (DMS) are not listed.
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1). Huestis, M.P., Liu, W., Volgraf, M. et al. Tetrahedron Lett (2013). DOI 10.1016/j.tetlet.2013.07.136
Other PDB entries of the same protein (UniProt P56817 (AlphaFold model), which also has an AlphaFold model), best resolution first:
MolViewer shows 4L7G directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.