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 | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)ethanamide | Ligand Info | |||
| Canonical SMILES | C1CCCN(CC1)CCNC(=O)C=NO | ||||
| InChI | 1S/C10H19N3O2/c14-10(9-12-15)11-5-8-13-6-3-1-2-4-7-13/h9,15H,1-8H2,(H,11,14)/b12-9+ | ||||
| InChIKey | VIABFASHQHHYNB-FMIVXFBMSA-N | ||||
| PubChem Compound ID | 6483804 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6U37 Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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: 6U34 Binary complex of native hAChE with oxime reactivator RS194B | ||||||
| Method | X-ray diffraction | Resolution | 2.40 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase. J Biol Chem. 2020 Mar 27;295(13):4079-4092. | ||||
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