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 | Diethoxyphosphinylradical | Ligand Info | |||
| Canonical SMILES | CCOP(=O)OCC | ||||
| InChI | 1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3 | ||||
| InChIKey | MJUJXFBTEFXVKU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 220224 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 8DT5 X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | ||||||
| Method | X-ray diffraction | Resolution | 2.60 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
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| PDB ID: 8DT2 X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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
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| PDB ID: 8DT4 X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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
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| PDB ID: 5HF5 Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state (predominant acyl loop conformation) | ||||||
| Method | X-ray diffraction | Resolution | 2.15 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 NEPRDPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:202 or .A:203 or .A:204 or .A:229 or .A:236 or .A:295 or .A:297 or .A:338 or .A:406 or .A:407 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5HF9 Crystal structure of human acetylcholinesterase in complex with paraoxon and HI6 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:202 or .A:203 or .A:204 or .A:229 or .A:236 or .A:295 or .A:297 or .A:338 or .A:407 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5HFA Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-PAM | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 NEPRDPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:202 or .A:203 or .A:204 or .A:229 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:407 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5HF8 Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation) | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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 NEPRDPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:124 or .A:202 or .A:203 or .A:204 or .A:236 or .A:294 or .A:295 or .A:337 or .A:338 or .A:407 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure. 2022 Nov 3;30(11):1538-1549.e3. | ||||
| REF 2 | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface. Proteins. 2016 Sep;84(9):1246-56. | ||||
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