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 | N,N-diethyl-N'-[methoxy(methyl)phosphoryl]ethanimidamide | Ligand Info | |||
| Canonical SMILES | CCN(CC)C(=NP(=O)(C)OC)C | ||||
| InChI | 1S/C8H19N2O2P/c1-6-10(7-2)8(3)9-13(5,11)12-4/h6-7H2,1-5H3/b9-8+/t13-/m1/s1 | ||||
| InChIKey | YYUQHVXOVGFZEM-MMQHEFTJSA-N | ||||
| PubChem Compound ID | 146672926 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6NTK Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 | ||||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [1] |
| PDB Sequence |
REDAELLVTV
12 RGGRLRGIRL22 KTPGGPVSAF32 LGIPFAEPPM42 GPRRFLPPEP52 KQPWSGVVDA 62 TTFQSVCYQY72 VDTLYPGFEG82 TEMWNPNREL92 SEDCLYLNVW102 TPYPRPTSPT 112 PVLVWIYGGG122 FYSGASSLDV132 YDGRFLVQAE142 RTVLVSMNYR152 VGAFGFLALP 162 GSREAPGNVG172 LLDQRLALQW182 VQENVAAFGG192 DPTSVTLFGE202 SAGAASVGMH 212 LLSPPSRGLF222 HRAVLQSGAP232 NGPWATVGMG242 EARRRATQLA252 HLVGCPPGGN 265 DTELVACLRT275 RPAQVLVNHE285 WHVLPQESVF295 RFSFVPVVDG305 DFLSDTPEAL 315 INAGDFHGLQ325 VLVGVVKDEG335 SYFLVYGAPG345 FSKDNESLIS355 RAEFLAGVRV 365 GVPQVSDLAA375 EAVVLHYTDW385 LHPEDPARLR395 EALSDVVGDH405 NVVCPVAQLA 415 GRLAAQGARV425 YAYVFEHRAS435 TLSWPLWMGV445 PHGYEIEFIF455 GIPLDPSRNY 465 TAEEKIFAQR475 LMRYWANFAR485 TGDPNEPQWP501 PYTAGAQQYV511 SLDLRPLEVR 521 RGLRAQACAF531 WNRFLPKLLS541 A
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| PDB ID: 6NTH Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232 | ||||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [2] |
| PDB Sequence |
REDAELLVTV
12 RGGRLRGIRL22 KTPGGPVSAF32 LGIPFAEPPM42 GPRRFLPPEP52 KQPWSGVVDA 62 TTFQSVCYQY72 VDTLYPGFEG82 TEMWNPNREL92 SEDCLYLNVW102 TPYPRPTSPT 112 PVLVWIYGGG122 FYSGASSLDV132 YDGRFLVQAE142 RTVLVSMNYR152 VGAFGFLALP 162 GSREAPGNVG172 LLDQRLALQW182 VQENVAAFGG192 DPTSVTLFGE202 SAGAASVGMH 212 LLSPPSRGLF222 HRAVLQSGAP232 NGPWATVGMG242 EARRRATQLA252 HLVGCPPTGG 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 RTGDPNEPAP498 QWPPYTAGAQ508 QYVSLDLRPL 518 EVRRGLRAQA528 CAFWNRFLPK538 LLSA
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| PDB ID: 6NTM Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 in Complex with the Reactivator, HI-6 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 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 LVGCPPGGND 266 TELVACLRTR276 PAQVLVNHEW286 HVLPQESVFR296 FSFVPVVDGD306 FLSDTPEALI 316 NAGDFHGLQV326 LVGVVKDEGS336 YFLVYGAPGF346 SKDNESLISR356 AEFLAGVRVG 366 VPQVSDLAAE376 AVVLHYTDWL386 HPEDPARLRE396 ALSDVVGDHN406 VVCPVAQLAG 416 RLAAQGARVY426 AYVFEHRAST436 LSWPLWMGVP446 HGYEIEFIFG456 IPLDPSRNYT 466 AEEKIFAQRL476 MRYWANFART486 GDPNEPAPQW500 PPYTAGAQQY510 VSLDLRPLEV 520 RRGLRAQACA530 FWNRFLPKLL540 SA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
| REF 2 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
| REF 3 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
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