Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T30082 | Target Info | |||
| Target Name | Acetylcholinesterase (AChE) | ||||
| Synonyms | YT; N-ACHE; ARACHE | ||||
| Target Type | Successful Target | ||||
| Gene Name | ACHE | ||||
| Biochemical Class | Carboxylic ester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-Benzyl-4-[(5,6-dimethoxy-1-indanon-2-YL)methyl]piperidine | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC | ||||
| InChI | 1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1 | ||||
| InChIKey | ADEBPBSSDYVVLD-HXUWFJFHSA-N | ||||
| PubChem Compound ID | 1150567 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6O4W Binary complex of native hAChE with Donepezil | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
EDAELLVTVR
13 GGRLRGIRLK23 TPGGPVSAFL33 GIPFAEPPMG43 PRRFLPPEPK53 QPWSGVVDAT 63 TFQSVCYQYV73 DTLYPGFEGT83 EMWNPNRELS93 EDCLYLNVWT103 PYPRPTSPTP 113 VLVWIYGGGF123 YSGASSLDVY133 DGRFLVQAER143 TVLVSMNYRV153 GAFGFLALPG 163 SREAPGNVGL173 LDQRLALQWV183 QENVAAFGGD193 PTSVTLFGES203 AGAASVGMHL 213 LSPPSRGLFH223 RAVLQSGAPN233 GPWATVGMGE243 ARRRATQLAH253 LVGCPPGGTG 263 GNDTELVACL273 RTRPAQVLVN283 HEWHVLPQES293 VFRFSFVPVV303 DGDFLSDTPE 313 ALINAGDFHG323 LQVLVGVVKD333 EGSYFLVYGA343 PGFSKDNESL353 ISRAEFLAGV 363 RVGVPQVSDL373 AAEAVVLHYT383 DWLHPEDPAR393 LREALSDVVG403 DHNVVCPVAQ 413 LAGRLAAQGA423 RVYAYVFEHR433 ASTLSWPLWM443 GVPHGYEIEF453 IFGIPLDPSR 463 NYTAEEKIFA473 QRLMRYWANF483 ARTGDPNEPR493 DPKAPQWPPY503 TAGAQQYVSL 513 DLRPLEVRRG523 LRAQACAFWN533 RFLPKLLSAT543
|
|||||
|
|
TYR72
3.243
ASP74
4.332
TRP86
3.557
GLY120
4.167
GLY121
3.862
TYR124
3.346
TYR133
4.646
GLU202
3.176
SER203
4.437
TRP286
3.553
LEU289
4.922
|
|||||
| PDB ID: 4EY7 Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [2] |
| PDB Sequence |
EDAELLVTVR
13 GGRLRGIRLK23 TPGGPVSAFL33 GIPFAEPPMG43 PRRFLPPEPK53 QPWSGVVDAT 63 TFQSVCYQYV73 DTLYPGFEGT83 EMWNPNRELS93 EDCLYLNVWT103 PYPRPTSPTP 113 VLVWIYGGGF123 YSGASSLDVY133 DGRFLVQAER143 TVLVSMNYRV153 GAFGFLALPG 163 SREAPGNVGL173 LDQRLALQWV183 QENVAAFGGD193 PTSVTLFGES203 AGAASVGMHL 213 LSPPSRGLFH223 RAVLQSGAPN233 GPWATVGMGE243 ARRRATQLAH253 LVGCPNDTEL 269 VACLRTRPAQ279 VLVNHEWHVL289 PQESVFRFSF299 VPVVDGDFLS309 DTPEALINAG 319 DFHGLQVLVG329 VVKDEGSYFL339 VYGAPGFSKD349 NESLISRAEF359 LAGVRVGVPQ 369 VSDLAAEAVV379 LHYTDWLHPE389 DPARLREALS399 DVVGDHNVVC409 PVAQLAGRLA 419 AQGARVYAYV429 FEHRASTLSW439 PLWMGVPHGY449 EIEFIFGIPL459 DPSRNYTAEE 469 KIFAQRLMRY479 WANFARTGDP489 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
|
|||||
|
|
TYR72
3.203
ASP74
4.313
TRP86
3.414
GLY120
4.343
GLY121
3.926
TYR124
3.286
TYR133
4.723
GLU202
3.412
SER203
3.890
TRP286
3.549
LEU289
4.905
|
|||||
| PDB ID: 7E3H Crystal structure of human acetylcholinesterase in complex with donepezil | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [3] |
| PDB Sequence |
EDAELLVTVR
13 GGRLRGIRLK23 TPGGPVSAFL33 GIPFAEPPMG43 PRRFLPPEPK53 QPWSGVVDAT 63 TFQSVCYQYV73 DTLYPGFEGT83 EMWNPNRELS93 EDCLYLNVWT103 PYPRPTSPTP 113 VLVWIYGGGF123 YSGASSLDVY133 DGRFLVQAER143 TVLVSMNYRV153 GAFGFLALPG 163 SREAPGNVGL173 LDQRLALQWV183 QENVAAFGGD193 PTSVTLFGES203 AGAASVGMHL 213 LSPPSRGLFH223 RAVLQSGAPN233 GPWATVGMGE243 ARRRATQLAH253 LVGCPNDTEL 269 VACLRTRPAQ279 VLVNHEWHVL289 PQESVFRFSF299 VPVVDGDFLS309 DTPEALINAG 319 DFHGLQVLVG329 VVKDEGSYFL339 VYGAPGFSKD349 NESLISRAEF359 LAGVRVGVPQ 369 VSDLAAEAVV379 LHYTDWLHPE389 DPARLREALS399 DVVGDHNVVC409 PVAQLAGRLA 419 AQGARVYAYV429 FEHRASTLSW439 PLWMGVPHGY449 EIEFIFGIPL459 DPSRNYTAEE 469 KIFAQRLMRY479 WANFARTGDP489 NEPQWPPYTA505 GAQQYVSLDL515 RPLEVRRGLR 525 AQACAFWNRF535 LPKLLSA
|
|||||
|
|
TYR72
3.313
ASP74
3.974
TRP86
3.379
GLY120
4.237
GLY121
3.864
TYR124
3.233
TYR133
4.588
GLU202
3.393
SER203
4.556
TRP286
3.384
LEU289
4.786
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem Biol Interact. 2019 Aug 25;309:108698. | ||||
| REF 2 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J Med Chem. 2012 Nov 26;55(22):10282-6. | ||||
| REF 3 | Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery. doi:10.1016/j.ijbiomac.2022.05.009. | ||||
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