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 | N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2-Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2-Hydroxypropyl]acetamide | Ligand Info | |||
| Canonical SMILES | CC(=O)NC(CC1=CC(=CC(=C1)F)F)C(CNC2(CC2)C3=CC(=CS3)CC(C)(C)C)O | ||||
| InChI | 1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1 | ||||
| InChIKey | YEGCCSKZPHGALE-LEWJYISDSA-N | ||||
| PubChem Compound ID | 46891887 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3NSH BACE-1 in complex with ELN475957 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
SFVEMVDNLR
13 GKSGQGYYVE23 MTVGSPPQTL33 NILVDTGSSN43 FAVGAAPHPF53 LHRYYQRQLS 63 STYRDLRKGV73 YVPYTQGKWE83 GELGTDLVSI93 PHGPNVTVRA103 NIAAITESDK 113 FFINGSNWEG123 ILGLAYAEIA133 RPDDSLEPFF143 DSLVKQTHVP153 NLFSLQLCGA 163 GSVGGSMIIG183 GIDHSLYTGS193 LWYTPIRREW203 YYEVIIVRVE213 INGQDLKMDC 223 KEYNYDKSIV233 DSGTTNLRLP243 KKVFEAAVKS253 IKAASSTEKF263 PDGFWLGEQL 273 VCWQAGTTPW283 NIFPVISLYL293 MGEVTNQSFR303 ITILPQQYLR313 PVEDDCYKFA 329 ISQSSTGTVM339 GAVIMEGFYV349 VFDRARKRIG359 FAVSACHVHD369 EFRTAAVEGP 379 FVTLDMEDCG389 YN
|
|||||
|
|
GLN18
4.875
LEU36
3.764
ASP38
2.766
GLY40
2.823
SER41
3.590
VAL75
3.821
PRO76
3.468
TYR77
3.289
THR78
3.218
GLN79
4.563
GLY80
3.475
LYS81
4.397
LYS113
3.915
|
|||||
| PDB ID: 4I0I SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
SFVEMVDNLR
13 GKSGQGYYVE23 MTVGSPPQTL33 NILVDTGSSN43 FAVGAAPHPF53 LHRYYQRQLS 63 STYRDLRKGV73 YVPYTQGKWE83 GELGTDLVSI93 PHGPNVTVRA103 NIAAITESDK 113 FFINGSNWEG123 ILGLAYAEIA133 RPDDSLEPFF143 DSLVKQTHVP153 NLFSLQLCGA 163 GSVGGSMIIG183 GIDHSLYTGS193 LWYTPIRREW203 YYEVIIVRVE213 INGQDLKMDC 223 KEYNYDKSIV233 DSGTTNLRLP243 KKVFEAAVKS253 IKAASSTEKF263 PDGFWLGEQL 273 VCWQAGTTPW283 NIFPVISLYL293 MGEVTNQSFR303 ITILPQQYLR313 PVEDDCYKFA 329 ISQSSTGTVM339 GAVIMEGFYV349 VFDRARKRIG359 FAVSACHVHD369 EFRTAAVEGP 379 FVTLDMEDCG389 YN
|
|||||
|
|
GLN18
4.875
LEU36
3.764
ASP38
2.766
GLY40
2.823
SER41
3.590
VAL75
3.821
PRO76
3.468
TYR77
3.289
THR78
3.218
GLN79
4.563
GLY80
3.475
LYS81
4.397
LYS113
3.915
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett. 2010 Oct 15;20(20):6034-9. | ||||
| REF 2 | SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.