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 | Isopropyl methylphosphonate | Ligand Info | |||
| Canonical SMILES | CC(C)OP(=O)(C)O | ||||
| InChI | 1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6) | ||||
| InChIKey | GHZKGHQGPXBWSN-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 15778 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6WUZ Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB | ||||||
| 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 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 NEPPQWPPYT504 AGAQQYVSLD514 LRPLEVRRGL 524 RAQACAFWNR534 FLPKLLSA
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| PDB ID: 6WV1 Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6 | ||||||
| Method | X-ray diffraction | Resolution | 2.37 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 TGDPNEPAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6. Chem Res Toxicol. 2021 Mar 15;34(3):804-816. | ||||
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