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 | ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid | Ligand Info | |||
| Canonical SMILES | CCOP(=O)(N(C)C)O | ||||
| InChI | 1S/C4H12NO3P/c1-4-8-9(6,7)5(2)3/h4H2,1-3H3,(H,6,7) | ||||
| InChIKey | ZAMDBRIEKCKJBM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 541907 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6WUY Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6 | ||||||
| Method | X-ray diffraction | Resolution | 2.46 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 LVGCPPNDTE 268 LVACLRTRPA278 QVLVNHEWHV288 LPQESVFRFS298 FVPVVDGDFL308 SDTPEALINA 318 GDFHGLQVLV328 GVVKDEGSYF338 LVYGAPGFSK348 DNESLISRAE358 FLAGVRVGVP 368 QVSDLAAEAV378 VLHYTDWLHP388 EDPARLREAL398 SDVVGDHNVV408 CPVAQLAGRL 418 AAQGARVYAY428 VFEHRASTLS438 WPLWMGVPHG448 YEIEFIFGIP458 LDPSRNYTAE 468 EKIFAQRLMR478 YWANFARTGD488 PNEPAPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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| PDB ID: 6WUV Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GA | ||||||
| Method | X-ray diffraction | Resolution | 2.63 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 LVGCPPNDTE 268 LVACLRTRPA278 QVLVNHEWHV288 LPQESVFRFS298 FVPVVDGDFL308 SDTPEALINA 318 GDFHGLQVLV328 GVVKDEGSYF338 LVYGAPGFSK348 DNESLISRAE358 FLAGVRVGVP 368 QVSDLAAEAV378 VLHYTDWLHP388 EDPARLREAL398 SDVVGDHNVV408 CPVAQLAGRL 418 AAQGARVYAY428 VFEHRASTLS438 WPLWMGVPHG448 YEIEFIFGIP458 LDPSRNYTAE 468 EKIFAQRLMR478 YWANFARTGD488 PNEPAPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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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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