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 | [(1S)-2,2-dimethylcyclopentyl]oxy-methyl-oxophosphanium | Ligand Info | |||
| Canonical SMILES | CC1(CCCC1O[P+](=O)C)C | ||||
| InChI | 1S/C8H16O2P/c1-8(2)6-4-5-7(8)10-11(3)9/h7H,4-6H2,1-3H3/q+1/t7-/m0/s1 | ||||
| InChIKey | XEPZWNGTDIEJOO-ZETCQYMHSA-N | ||||
| PubChem Compound ID | 155804550 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6WVQ Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GP | ||||||
| Method | X-ray diffraction | Resolution | 2.29 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 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 RTGDPNEPRD494 PKAPQWPPYT504 AGAQQYVSLD 514 LRPLEVRRGL524 RAQACAFWNR534 FLPKLLSA
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| PDB ID: 6WVC Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GD | ||||||
| Method | X-ray diffraction | Resolution | 2.60 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 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 RTGDPNEPRD494 PAPQWPPYTA505 GAQQYVSLDL 515 RPLEVRRGLR525 AQACAFWNRF535 LPKLLSA
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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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