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 | (2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-((E)-(4AS,12R,15S,17AS)-15-methyl-14,17-dioxo-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-tetradecahydro-1H-5,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-YL)-butyramide | Ligand Info | |||
| Canonical SMILES | CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C(=O)NC(C(=O)N1)C)O | ||||
| InChI | 1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1 | ||||
| InChIKey | FIWCVIADXWJIGF-NFXSCPKSSA-N | ||||
| PubChem Compound ID | 9547929 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2F3F Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
|
SER10
4.115
GLY11
3.297
GLN12
3.447
GLY13
3.664
LEU30
3.774
ASP32
2.600
GLY34
2.757
SER35
3.965
VAL69
3.875
PRO70
3.858
TYR71
3.305
THR72
3.088
GLN73
3.198
GLY74
4.908
|
|||||
| PDB ID: 5QCS Crystal structure of BACE complex with BMC024 | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [2] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
|
SER10
4.149
GLY11
3.102
GLN12
3.382
GLY13
3.687
LEU30
3.804
ASP32
2.495
GLY34
2.916
SER35
3.867
VAL69
4.014
PRO70
3.850
TYR71
3.218
THR72
3.024
GLN73
3.231
GLY74
4.975
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J Med Chem. 2006 Jul 27;49(15):4544-67. | ||||
| REF 2 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J Comput Aided Mol Des. 2020 Feb;34(2):99-119. | ||||
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