Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T01280 | Target Info | |||
Target Name | Beta-site APP-cleaving enzyme 2 (BACE2) | ||||
Synonyms | Theta-secretase; Membrane-associated aspartic protease 1; Memapsin-1; Down region aspartic protease; DRAP; Beta-site amyloid precursor protein cleaving enzyme 2; Beta-site APP cleaving enzyme 2; Beta-secretase 2; Aspartyl protease 1; Aspartic-like protease 56 kDa; Asp 1; ASP21; ASP1; ALP56; AEPLC | ||||
Target Type | Clinical trial Target | ||||
Gene Name | BACE2 | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 5-(2,2,2-Trifluoro-Ethoxy)-Pyridine-2-Carboxylic Acid [3-((S)-2-Amino-1,4-Dimethyl-6-Oxo-1,4,5,6-Tetrahydro-Pyrimidin-4-Yl)-Phenyl]-Amide | Ligand Info | |||
Canonical SMILES | CC1(CC(=O)N(C(=N1)N)C)C2=CC(=CC=C2)NC(=O)C3=NC=C(C=C3)OCC(F)(F)F | ||||
InChI | 1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1 | ||||
InChIKey | ZJFIBYCNZHIVEL-IBGZPJMESA-N | ||||
PubChem Compound ID | 49819211 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 3ZKN BACE2 FAB INHIBITOR COMPLEX | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
PDB Sequence |
NFLAMVDNLQ
23 GDSGRGYYLE33 MLIGTPPQKL43 QILVDTGSSN53 FAVAGTPHSY63 IDTYFDTERS 73 STYRSKGFDV83 TVKYTQGSWT93 GFVGEDLVTI103 PKGFNTSFLV113 NIATIFESEN 123 FFLPGIKWNG133 ILGLAYATLA143 KPSSSLETFF153 DSLVTQANIP163 NVFSMQMCGA 173 NGGSLVLGGI192 EPSLYKGDIW202 YTPIKEEWYY212 QIEILKLEIG222 GQSLNLDCRE 232 YNADKAIVDS242 GTTLLRLPQK252 VFDAVVEAVA262 RASLIPEFSD272 GFWTGSQLAC 282 WTNSETPWSY292 FPKISIYLRD302 ENSSRSFRIT312 ILPQLYIQPM322 MGAGLNYECY 332 RFGISPSTNA342 LVIGATVMEG352 FYVIFDRAQK362 RVGFAASPCA372 EIAGAAVSEI 382 SGPFSTEDVA392 SNCVP
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PDB ID: 3ZKS BACE2 XAPERONE COMPLEX WITH INHIBITOR | ||||||
Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [1] |
PDB Sequence |
ANFLAMVDNL
22 QGGYYLEMLI36 GTPPQKLQIL46 VDTGSSNFAV56 AGTPHSYIDT66 YFDTERSSTY 76 RSKGFDVTVK86 YTQGSWTGFV96 GEDLVTIPKG106 FNTSFLVNIA116 TIFESENFFL 126 PGIKWNGILG136 LAYATLAKPS146 SSLETFFDSL156 VTQANIPNVF166 SMQMCGGGSL 187 VLGGIEPSLY197 KGDIWYTPIK207 EEWYYQIEIL217 KLEIGGQSLN227 LDCREYNADK 237 AIVDSGTTLL247 RLPQKVFDAV257 VEAVARASLI267 PEFSDGFWTG277 SQLACWTPWS 291 YFPKISIYLR301 DENSSRSFRI311 TILPQLYIQP321 MYECYRFGIS337 PSTNALVIGA 347 TVMEGFYVIF357 DRAQKRVGFA367 ASPCAEIAGA377 AVSEISGPFS387 TEDVASNCVP 397
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PDB ID: 3ZKI BACE2 MUTANT STRUCTURE WITH LIGAND | ||||||
Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
PDB Sequence |
NFLAMVDNLQ
23 GDSGRGYYLE33 MLIGTPPQKL43 QILVDTGSSN53 FAVAGTPHSY63 IDTYFDTERS 73 STYRSKGFDV83 TVKYTQGSWT93 GFVGEDLVTI103 PKGFNTSFLV113 NIATIFESEN 123 FFLPGIKWNG133 ILGLAYATLA143 KPSSSLETFF153 DSLVTQANIP163 NVFSMQMCGA 173 GNGGSLVLGG191 IEPSLYKGDI201 WYTPIKEEWY211 YQIEILKLEI221 GGQSLNLDCR 231 EYNADKAIVD241 SGTTLLRLPQ251 KVFDAVVEAV261 ARASLIFSDG273 FWTGSQLACW 283 TPWSYFPKIS297 IYLRDENSSR307 SFRITILPQL317 YIQPMMYECY332 RFGISPSTNA 342 LVIGATVMEG352 FYVIFDRAQK362 RVGFAASPCA372 EIAGAAVSEI382 SGPFSTEDVA 392 SNCVP
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GLY27
2.777
ARG28
3.329
GLY29
3.097
TYR30
3.297
LEU46
3.590
ASP48
2.724
GLY50
3.919
SER51
3.849
TYR87
3.463
PHE124
3.856
TRP131
3.436
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References | Top | ||||
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REF 1 | Mapping the conformational space accessible to BACE2 using surface mutants and cocrystals with Fab fragments, Fynomers and Xaperones. Acta Crystallogr D Biol Crystallogr. 2013 Jun;69(Pt 6):1124-37. |
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