CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide. Determined by X-ray diffraction at 1.52 Å resolution. Released 24 Feb 2016.
Explore 5F01 in 3D Show helices and sheets RCSB PDB PDBe
5F01 contains 14 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 |
|---|---|---|---|
| β-strand | 58 | 1 | 1 |
| β-strand | 67-69 | 3 | 2 |
| β-strand | 75-81 | 7 | 2 |
| β-strand | 86-93 | 8 | 2 |
| β-strand | 99-102 | 4 | 2 |
| α-helix | 115-117 | 3 | |
| β-strand | 122-131 | 10 | 2 |
| β-strand | 136-147 | 12 | 2 |
| β-strand | 156-167 | 12 | 2 |
| β-strand | 178-181 | 4 | 2 |
| α-helix | 185-187 | 3 | |
| α-helix | 197-204 | 8 | |
| β-strand | 211-216 | 6 | 2 |
| α-helix | 229-230 | 2 | |
| β-strand | 231-237 | 7 | 2 |
| β-strand | 241 | 1 | 1 |
| α-helix | 242-244 | 3 | |
| β-strand | 245-253 | 9 | 2 |
| β-strand | 257 | 1 | 3 |
| β-strand | 260 | 1 | 3 |
| β-strand | 261-262 | 2 | 4 |
| β-strand | 264-269 | 6 | 5 |
| β-strand | 272-273 | 2 | 5 |
| α-helix | 278-282 | 5 | |
| β-strand | 286-288 | 3 | 4 |
| β-strand | 295-298 | 4 | 4 |
| α-helix | 299-312 | 14 | |
| α-helix | 320-323 | 4 | |
| β-strand | 329-331 | 3 | 6 |
| α-helix | 338-340 | 3 | |
| α-helix | 342-343 | 2 | |
| β-strand | 344-349 | 6 | 5 |
| β-strand | 355-361 | 7 | 5 |
| α-helix | 363-366 | 4 | |
| β-strand | 367-370 | 4 | 6 |
| β-strand | 379-383 | 5 | 6 |
| β-strand | 385-388 | 4 | 4 |
| β-strand | 392-394 | 3 | 4 |
| α-helix | 396-399 | 4 | |
| β-strand | 402-407 | 6 | 2 |
| α-helix | 408-410 | 3 | |
| β-strand | 412-418 | 7 | 2 |
| β-strand | 430-436 | 7 | 5 |
| α-helix | 440-443 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Beta-secretase 1 | A | protein | 390 | Homo sapiens | P56817 (AlphaFold model) |
>5F01_1 Beta-secretase 1 (chains A) RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQ LSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNW EGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMI IGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLR LPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQS FRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFA VSACHVHDEFRTAAVEGPFVTLDMEDCGYN
| ID | Name | Formula | Copies |
|---|---|---|---|
| 5T7 | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-… | C18 H17 Cl F2 N4 O2 | 1 |
Water and common crystallization additives (NA, DMS, GOL, ACT) are not listed.
A Real-World Perspective on Molecular Design. Kuhn, B., Guba, W., Hert, J. et al. J Med Chem (2016) 59:4087-4102. DOI 10.1021/acs.jmedchem.5b01875 · PubMed
Other PDB entries of the same protein (UniProt P56817 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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