Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79031 | Target Info | |||
| Target Name | Beta-secretase 1 (BACE1) | ||||
| Synonyms | Membrane-associated aspartic protease 2; Memapsin-2; KIAA1149; Beta-site amyloid precursor protein cleaving enzyme 1; Beta-site APP cleaving enzyme 1; BACE; Aspartyl protease 2; Asp 2; ASP2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BACE1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [(1R,2R)-2-[(4S)-2-amino-4-[4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-4-yl]cyclopropyl]-(5-chloropyridin-3-yl)methanone | Ligand Info | |||
| Canonical SMILES | C1C(C1C2(COC(=N2)N)C3=CC=C(C=C3)OC(F)F)C(=O)C4=CC(=CN=C4)Cl | ||||
| InChI | 1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1 | ||||
| InChIKey | AVRZQFKBYKMVDH-SPYBWZPUSA-N | ||||
| PubChem Compound ID | 137348398 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5EZX CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYN
|
|||||
|
|
GLY72
3.344
GLN73
3.728
GLY74
3.419
LEU91
3.592
ASP93
2.787
GLY95
3.778
SER96
3.526
ASN98
4.477
VAL130
3.229
TYR132
3.423
TRP137
3.640
|
|||||
| PDB ID: 6DMI A multiconformer ligand model of 5T5 bound to BACE-1 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYN
|
|||||
|
|
GLY72
3.338
GLN73
3.747
GLY74
3.250
LEU91
3.568
ASP93
2.673
GLY95
3.798
SER96
3.180
SER97
4.990
ASN98
3.207
ALA100
4.428
VAL130
3.658
TYR132
3.369
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Real-World Perspective on Molecular Design. J Med Chem. 2016 May 12;59(9):4087-102. | ||||
| REF 2 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198. | ||||
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