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)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||
| Canonical SMILES | CCCN(CCC)C(=O)C1=CC(=CC(=C1)C(=O)NC(CC2=CC(=CC(=C2)F)F)C(CNCC3=CC(=CC=C3)OC)O)C | ||||
| InChI | 1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1 | ||||
| InChIKey | JEEOUWBWJFSMIP-IOWSJCHKSA-N | ||||
| PubChem Compound ID | 9916309 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3L58 Structure of BACE Bound to SCH589432 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
EPGRRGSFVE
62 MVDNLRGKSG72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY 112 YQRQLSSTYR122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA 162 ITESDKFFIN172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS 212 LQLCGAGFPL222 NQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV 262 IIVRVEINGQ272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA 312 SSTEKFPDGF322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL 362 PQQYLRPVED372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR 412 IGFAVSACHV422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
|
SER71
4.141
GLY72
3.374
GLN73
3.927
GLY74
4.079
LEU91
3.567
ASP93
3.046
GLY95
2.855
SER96
3.974
SER97
4.715
VAL130
4.703
PRO131
3.403
TYR132
3.290
THR133
3.219
GLN134
3.126
GLY135
3.287
|
|||||
| PDB ID: 2QK5 Structure of BACE1 bound to SCH626485 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
AAGRRGSFVE
62 MVDNLRGKSG72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY 112 YQRQLSSTYR122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA 162 ITESDKFFIN172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS 212 LQLCGAGFPL222 NQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV 262 IIVRVEINGQ272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA 312 SSTEKFPDGF322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL 362 PQQYLRPVED372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR 412 IGFAVSACHV422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
|
SER71
4.162
GLY72
3.207
GLN73
3.889
GLY74
4.059
LEU91
3.586
ASP93
2.564
GLY95
3.034
SER96
3.502
SER97
4.552
VAL130
4.800
PRO131
3.391
TYR132
3.270
THR133
3.273
GLN134
2.986
GLY135
3.446
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of cyclic acylguanidines as highly potent and selective beta-site amyloid cleaving enzyme (BACE) inhibitors: Part I--inhibitor design and... J Med Chem. 2010 Feb 11;53(3):951-65. | ||||
| REF 2 | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):414-7. | ||||
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