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 | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium | Ligand Info | |||
| Canonical SMILES | C1=C[N+](=CC=C1C(=O)N)CCCN2C=CN=C2C=NO | ||||
| InChI | 1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1 | ||||
| InChIKey | AEYBMKVDFNSVJO-UHFFFAOYSA-O | ||||
| PubChem Compound ID | 136224222 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6O5V Binary complex of native hAChE with oxime reactivator RS-170B | ||||||
| Method | X-ray diffraction | Resolution | 2.15 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: 6O66 Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B | ||||||
| Method | X-ray diffraction | Resolution | 2.45 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 PTSVTLFGEA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPPGGTGG 264 NDTELVACLR274 TRPAQVLVNH284 EWHVLPQESV294 FRFSFVPVVD304 GDFLSDTPEA 314 LINAGDFHGL324 QVLVGVVKDE334 GSYFLVYGAP344 GFSKDNESLI354 SRAEFLAGVR 364 VGVPQVSDLA374 AEAVVLHYTD384 WLHPEDPARL394 REALSDVVGD404 HNVVCPVAQL 414 AGRLAAQGAR424 VYAYVFEHRA434 STLSWPLWMG444 VPHGYEIEFI454 FGIPLDPSRN 464 YTAEEKIFAQ474 RLMRYWANFA484 RTGDPNEPRD494 PKAPQWPPYT504 AGAQQYVSLD 514 LRPLEVRRGL524 RAQACAFWNR534 FLPKLLSAT
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| 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 | [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 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: 6O5R Room temperature structure of binary complex of native hAChE with oxime reactivator RS-170B | ||||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LND or .LND2 or .LND3 or :3LND;style chemicals stick;color identity;select .A:72 or .A:74 or .A:124 or .A:286 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6O5S Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B | ||||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LND or .LND2 or .LND3 or :3LND;style chemicals stick;color identity;select .A:72 or .A:124 or .A:286 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; 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 | Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J Biol Chem. 2019 Jul 5;294(27):10607-10618. | ||||
| REF 2 | 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. | ||||
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