Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Galantamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-galantamine | PDB:4EY6 | ||||
| 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 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 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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| Ligand Name: BW284C51 | Ligand Info | |||||
| Structure Description | Binary complex of native hAChE with BW284c51 | PDB:6O50 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [2] |
| 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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TYR72
3.307
ASP74
4.815
LEU76
3.455
TRP86
3.338
GLY120
4.092
GLY121
4.029
GLY122
4.287
TYR124
3.526
SER125
4.840
TYR133
4.155
GLU202
2.924
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ethyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human acetylcholinesterase in complex with paraoxon in the aged state | PDB:5HF6 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
DAELLVTVRG
14 GRLRGIRLKT24 PGGPVSAFLG34 IPFAEPPMGP44 RRFLPPEPKQ54 PWSGVVDATT 64 FQSVCYQYVD74 TLYPGFEGTE84 MWNPNRELSE94 DCLYLNVWTP104 YPRPTSPTPV 114 LVWIYGGGFY124 SGASSLDVYD134 GRFLVQAERT144 VLVSMNYRVG154 AFGFLALPGS 164 REAPGNVGLL174 DQRLALQWVQ184 ENVAAFGGDP194 TSVTLFGESA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPNDTELV 270 ACLRTRPAQV280 LVNHEWHVLP290 QESVFRFSFV300 PVVDGDFLSD310 TPEALINAGD 320 FHGLQVLVGV330 VKDEGSYFLV340 YGAPGFSKDN350 ESLISRAEFL360 AGVRVGVPQV 370 SDLAAEAVVL380 HYTDWLHPED390 PARLREALSD400 VVGDHNVVCP410 VAQLAGRLAA 420 QGARVYAYVF430 EHRASTLSWP440 LWMGVPHGYE450 IEFIFGIPLD460 PSRNYTAEEK 470 IFAQRLMRYW480 ANFARTGDPN490 EPRAPQWPPY503 TAGAQQYVSL513 DLRPLEVRRG 523 LRAQACAFWN533 RFLPKLLS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFS or .EFS2 or .EFS3 or :3EFS;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:338 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Territrem B | Ligand Info | |||||
| Structure Description | Structure of human acetylcholinesterase in complex with territrem B | PDB:4M0F | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| 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 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YK or .1YK2 or .1YK3 or :31YK;style chemicals stick;color identity;select .A:72 or .A:74 or .A:86 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:133 or .A:202 or .A:203 or .A:286 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:342 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR72
3.121
ASP74
4.615
TRP86
3.475
GLY120
4.787
GLY121
3.523
GLY122
4.089
TYR124
2.739
SER125
3.980
TYR133
4.849
GLU202
4.292
SER203
3.529
TRP286
3.428
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| Ligand Name: Huprine W | Ligand Info | |||||
| Structure Description | Human acetylcholinesterase in complex with huprine W and fasciculin 2 | PDB:4BDT | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [5] |
| PDB Sequence |
DAELLVTVRG
14 GRLRGIRLKT24 PGGPVSAFLG34 IPFAEPPMGP44 RRFLPPEPKQ54 PWSGVVDATT 64 FQSVCYQYVD74 TLYPGFEGTE84 MWNPNRELSE94 DCLYLNVWTP104 YPRPTSPTPV 114 LVWIYGGGFY124 SGASSLDVYD134 GRFLVQAERT144 VLVSMNYRVG154 AFGFLALPGS 164 REAPGNVGLL174 DQRLALQWVQ184 ENVAAFGGDP194 TSVTLFGESA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPPGGTGG 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 FLPKLLSATD544 TLDEAERQWK554 AEFHRWSSYM 564 VHW
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUW or .HUW2 or .HUW3 or :3HUW;style chemicals stick;color identity;select .A:82 or .A:86 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:133 or .A:202 or .A:203 or .A:204 or .A:295 or .A:297 or .A:337 or .A:338 or .A:341 or .A:439 or .A:443 or .A:446 or .A:447 or .A:448 or .A:449; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY82
4.481
TRP86
3.540
GLY120
4.231
GLY121
3.559
GLY122
2.961
TYR124
4.208
SER125
4.282
TYR133
4.668
GLU202
3.861
SER203
2.334
ALA204
4.225
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| Ligand Name: (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | PDB:7D9O | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [6] |
| 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 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0L or .H0L2 or .H0L3 or :3H0L;style chemicals stick;color identity;select .A:72 or .A:86 or .A:120 or .A:121 or .A:124 or .A:133 or .A:202 or .A:203 or .A:286 or .A:289 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:447 or .A:448 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR72
3.314
TRP86
3.466
GLY120
3.678
GLY121
3.780
TYR124
3.448
TYR133
4.041
GLU202
3.058
SER203
4.238
TRP286
3.449
LEU289
4.965
SER293
3.057
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| Ligand Name: (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | PDB:7D9Q | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H1R or .H1R2 or .H1R3 or :3H1R;style chemicals stick;color identity;select .A:72 or .A:74 or .A:86 or .A:120 or .A:121 or .A:124 or .A:133 or .A:202 or .A:203 or .A:286 or .A:289 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:447 or .A:448 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR72
3.488
ASP74
4.688
TRP86
3.705
GLY120
3.478
GLY121
3.460
TYR124
3.260
TYR133
3.962
GLU202
3.236
SER203
4.613
TRP286
3.419
LEU289
3.993
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| Ligand Name: (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | PDB:7D9P | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0R or .H0R2 or .H0R3 or :3H0R;style chemicals stick;color identity;select .A:72 or .A:74 or .A:86 or .A:120 or .A:121 or .A:124 or .A:133 or .A:202 or .A:203 or .A:286 or .A:289 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR72
3.566
ASP74
4.474
TRP86
3.572
GLY120
4.263
GLY121
3.882
TYR124
2.993
TYR133
4.319
GLU202
3.530
SER203
4.869
TRP286
3.268
LEU289
4.596
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| Ligand Name: 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium | Ligand Info | |||||
| Structure Description | Binary complex of native hAChE with oxime reactivator RS-170B | PDB:6O5V | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LND or .LND2 or .LND3 or :3LND;style chemicals stick;color identity;select .A:72 or .A:74 or .A:121 or .A:122 or .A:124 or .A:286 or .A:287 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)ethanamide | Ligand Info | |||||
| Structure Description | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | PDB:6U37 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQV or .PQV2 or .PQV3 or :3PQV;style chemicals stick;color identity;select .A:72 or .A:74 or .A:124 or .A:286 or .A:287 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 9-Aminoacridine | Ligand Info | |||||
| Structure Description | Binary complex of native hAChE with 9-aminoacridine | PDB:6O4X | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AA or .AA2 or .AA3 or :3AA;style chemicals stick;color identity;select .A:82 or .A:83 or .A:86 or .A:120 or .A:121 or .A:124 or .A:133 or .A:202 or .A:203 or .A:337 or .A:341 or .A:439 or .A:447 or .A:448 or .A:449 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4,4-Dihydroxy-N,N,N-trimethylpentan-1-aminium | Ligand Info | |||||
| Structure Description | Low temperature structure of hAChE in complex with substrate analog 4K-TMA | PDB:7RB6 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [9] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NWA or .NWA2 or .NWA3 or :3NWA;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:133 or .A:202 or .A:203 or .A:204 or .A:205 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: O-[(R)-Ethoxy(methyl)phosphoryl]-L-serine | Ligand Info | |||||
| Structure Description | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B | PDB:6O66 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [7] |
| 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 PTSVTLFGEA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPPGGTGG 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 FLPKLLSAT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SVX or .SVX2 or .SVX3 or :3SVX;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:124 or .A:201 or .A:202 or .A:204 or .A:205 or .A:206 or .A:207 or .A:228 or .A:229 or .A:230 or .A:231 or .A:236 or .A:295 or .A:297 or .A:338 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2E)-2-hydroxyimino-N-[2-[4-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-1,4-diazepan-1-yl]ethyl]acetamide | Ligand Info | |||||
| Structure Description | Binary complex of native hAChE with oxime reactivator LG-703 | PDB:6U3P | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQY or .PQY2 or .PQY3 or :3PQY;style chemicals stick;color identity;select .A:72 or .A:74 or .A:76 or .A:86 or .A:120 or .A:121 or .A:122 or .A:124 or .A:133 or .A:202 or .A:203 or .A:286 or .A:295 or .A:297 or .A:337 or .A:338 or .A:341 or .A:447 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Dihydrotanshinone I | Ligand Info | |||||
| Structure Description | Structure of human acetylcholinesterase in complex with dihydrotanshinone I | PDB:4M0E | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| 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 PNEPRDAPQW500 PPYTAGAQQY510 VSLDLRPLEV 520 RRGLRAQACA530 FWNRFLPKLL540 SA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YL or .1YL2 or .1YL3 or :31YL;style chemicals stick;color identity;select .A:72 or .A:74 or .A:124 or .A:286 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: A-230 (Nerve agent) | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 | PDB:6NTO | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [10] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L2Y or .L2Y2 or .L2Y3 or :3L2Y;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:133 or .A:202 or .A:203 or .A:204 or .A:205 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Diethoxyphosphinylradical | Ligand Info | |||||
| Structure Description | Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state (predominant acyl loop conformation) | PDB:5HF5 | ||||
| Method | X-ray diffraction | Resolution | 2.15 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 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 NEPRDPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:202 or .A:203 or .A:204 or .A:229 or .A:236 or .A:295 or .A:297 or .A:338 or .A:406 or .A:407 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(Aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-YL}methoxy)methyl]pyridinium | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD and HI-6 | PDB:6WVO | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [11] |
| 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 NEPPKAPQWP501 PYTAGAQQYV511 SLDLRPLEVR 521 RGLRAQACAF531 WNRFLPKLLS541 A
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HI6 or .HI62 or .HI63 or :3HI6;style chemicals stick;color identity;select .A:72 or .A:74 or .A:124 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-Hydroxy-1-(1-Methylpyridin-2(1h)-Ylidene)methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-PAM | PDB:5HFA | ||||
| Method | X-ray diffraction | Resolution | 2.20 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 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 NEPRDPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FP1 or .FP12 or .FP13 or :3FP1;style chemicals stick;color identity;select .A:72 or .A:86 or .A:120 or .A:121 or .A:124 or .A:125 or .A:133 or .A:202 or .A:282 or .A:285 or .A:286 or .A:289 or .A:296 or .A:297 or .A:337 or .A:439 or .A:447 or .A:448 or .A:449 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Isopropyl methylphosphonate | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB | PDB:6WUZ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UCJ or .UCJ2 or .UCJ3 or :3UCJ;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(1S)-2,2-dimethylcyclopentyl]oxy-methyl-oxophosphanium | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GP | PDB:6WVQ | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UCY or .UCY2 or .UCY3 or :3UCY;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:123 or .A:133 or .A:202 or .A:203 or .A:204 or .A:229 or .A:236 or .A:295 or .A:337 or .A:338 or .A:447 or .A:448 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (-)-Selagine | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-huperzine A | PDB:4EY5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 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 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUP or .HUP2 or .HUP3 or :3HUP;style chemicals stick;color identity;select .A:74 or .A:86 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:130 or .A:133 or .A:202 or .A:203 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448 or .A:449; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: cyclohexyl (S)-methylphosphonofluoridoate | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GF | PDB:6WVP | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [11] |
| 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 LVGCPPGNDT 267 ELVACLRTRP277 AQVLVNHEWH287 VLPQESVFRF297 SFVPVVDGDF307 LSDTPEALIN 317 AGDFHGLQVL327 VGVVKDEGSY337 FLVYGAPGFS347 KDNESLISRA357 EFLAGVRVGV 367 PQVSDLAAEA377 VVLHYTDWLH387 PEDPARLREA397 LSDVVGDHNV407 VCPVAQLAGR 417 LAAQGARVYA427 YVFEHRASTL437 SWPLWMGVPH447 GYEIEFIFGI457 PLDPSRNYTA 467 EEKIFAQRLM477 RYWANFARTG487 DPNEPPKAPQ499 WPPYTAGAQQ509 YVSLDLRPLE 519 VRRGLRAQAC529 AFWNRFLPKL539 LSA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW2 or .WW22 or .WW23 or :3WW2;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:123 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Benzyl-4-[(5,6-dimethoxy-1-indanon-2-YL)methyl]piperidine | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil | PDB:4EY7 | ||||
| Method | X-ray diffraction | Resolution | 2.35 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 NEPRDPQWPP502 YTAGAQQYVS512 LDLRPLEVRR 522 GLRAQACAFW532 NRFLPKLLSA542
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E20 or .E202 or .E203 or :3E20;style chemicals stick;color identity;select .A:72 or .A:74 or .A:86 or .A:120 or .A:121 or .A:124 or .A:133 or .A:202 or .A:203 or .A:286 or .A:289 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR72
3.203
ASP74
4.313
TRP86
3.414
GLY120
4.343
GLY121
3.926
TYR124
3.286
TYR133
4.723
GLU202
3.412
SER203
3.890
TRP286
3.549
LEU289
4.905
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N-diethyl-N'-[methoxy(methyl)phosphoryl]ethanimidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 | PDB:6NTK | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [12] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0S or .L0S2 or .L0S3 or :3L0S;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:123 or .A:133 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: alpha-L-Fucose | Ligand Info | |||||
| Structure Description | Human Acetylcholinesterase in complex with reactivator, HLo7 | PDB:6NEA | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [13] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUC or .FUC2 or .FUC3 or :3FUC;style chemicals stick;color identity;select .A:268; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: HLOE-7 cation | Ligand Info | |||||
| Structure Description | Human Acetylcholinesterase in complex with reactivator, HLo7 | PDB:6NEA | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [13] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HLO or .HLO2 or .HLO3 or :3HLO;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:87 or .A:124 or .A:125 or .A:282 or .A:283 or .A:285 or .A:286 or .A:337 or .A:338 or .A:341 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6 | PDB:6WUY | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [11] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ELT or .ELT2 or .ELT3 or :3ELT;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:124 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:338 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide | Ligand Info | |||||
| Structure Description | Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | PDB:6ZWE | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [14] |
| PDB Sequence |
DAELLVTVRG
14 GRLRGIRLKT24 PGGPVSAFLG34 IPFAEPPMGP44 RRFLPPEPKQ54 PWSGVVDATT 64 FQSVCYQYVD74 TLYPGFEGTE84 MWNPNRELSE94 DCLYLNVWTP104 YPRPTSPTPV 114 LVWIYGGGFY124 SGASSLDVYD134 GRFLVQAERT144 VLVSMNYRVG154 AFGFLALPGS 164 REAPGNVGLL174 DQRLALQWVQ184 ENVAAFGGDP194 TSVTLFGESA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPNDTELV 270 ACLRTRPAQV280 LVNHEWHVLP290 QESVFRFSFV300 PVVDGDFLSD310 TPEALINAGD 320 FHGLQVLVGV330 VKDEGSYFLV340 YGAPGFSKDN350 ESLISRAEFL360 AGVRVGVPQV 370 SDLAAEAVVL380 HYTDWLHPED390 PARLREALSD400 VVGDHNVVCP410 VAQLAGRLAA 420 QGARVYAYVF430 EHRASTLSWP440 LWMGVPHGYE450 IEFIFGIPLD460 PSRNYTAEEK 470 IFAQRLMRYW480 ANFARTGDPN490 EPRDPKAPQW500 PPYTAGAQQY510 VSLDLRPLEV 520 RRGLRAQACA530 FWNRFLPKLL540 SAT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRH or .QRH2 or .QRH3 or :3QRH;style chemicals stick;color identity;select .A:72 or .A:74 or .A:76 or .A:86 or .A:120 or .A:121 or .A:122 or .A:124 or .A:202 or .A:203 or .A:286 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:340 or .A:341 or .A:342 or .A:447; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR72
3.500
ASP74
3.578
LEU76
3.606
TRP86
3.753
GLY120
4.217
GLY121
3.378
GLY122
4.439
TYR124
3.090
GLU202
3.493
SER203
3.438
TRP286
3.509
HIS287
4.569
LEU289
3.839
|
|||||
| Ligand Name: 3-[(E)-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human acetylcholinesterase in complex with C35. | PDB:6F25 | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [15] |
| PDB Sequence |
DAELLVTVRG
14 GRLRGIRLKT24 PGGPVSAFLG34 IPFAEPPMGP44 RRFLPPEPKQ54 PWSGVVDATT 64 FQSVCYQYVD74 TLYPGFEGTE84 MWNPNRELSE94 DCLYLNVWTP104 YPRPTSPTPV 114 LVWIYGGGFY124 SGASSLDVYD134 GRFLVQAERT144 VLVSMNYRVG154 AFGFLALPGS 164 REAPGNVGLL174 DQRLALQWVQ184 ENVAAFGGDP194 TSVTLFGESA204 GAASVGMHLL 214 SPPSRGLFHR224 AVLQSGAPNG234 PWATVGMGEA244 RRRATQLAHL254 VGCPNDTELV 270 ACLRTRPAQV280 LVNHEWHVLP290 QESVFRFSFV300 PVVDGDFLSD310 TPEALINAGD 320 FHGLQVLVGV330 VKDEGSYFLV340 YGAPGFSKDN350 ESLISRAEFL360 AGVRVGVPQV 370 SDLAAEAVVL380 HYTDWLHPED390 PARLREALSD400 VVGDHNVVCP410 VAQLAGRLAA 420 QGARVYAYVF430 EHRASTLSWP440 LWMGVPHGYE450 IEFIFGIPLD460 PSRNYTAEEK 470 IFAQRLMRYW480 ANFARTGDPN490 EPRDPKAPQW500 PPYTAGAQQY510 VSLDLRPLEV 520 RRGLRAQACA530 FWNRFLPKLL540 SAT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CVZ or .CVZ2 or .CVZ3 or :3CVZ;style chemicals stick;color identity;select .A:72 or .A:74 or .A:82 or .A:83 or .A:86 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:133 or .A:202 or .A:203 or .A:283 or .A:286 or .A:287 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:337 or .A:338 or .A:341 or .A:439 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR72
3.817
ASP74
4.260
GLY82
3.859
THR83
4.706
TRP86
3.364
GLY120
4.511
GLY121
3.957
GLY122
4.071
TYR124
3.116
SER125
4.934
TYR133
4.950
GLU202
3.390
SER203
3.410
|
|||||
| Ligand Name: ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 | PDB:6NTL | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [16] |
| 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 TGDPNEPPQW500 PPYTAGAQQY510 VSLDLRPLEV 520 RRGLRAQACA530 FWNRFLPKLL540 SA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1M or .L1M2 or .L1M3 or :3L1M;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:123 or .A:133 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} | Ligand Info | |||||
| Structure Description | X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4) | PDB:8DT7 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [17] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VI or .3VI2 or .3VI3 or :33VI;style chemicals stick;color identity;select .A:72 or .A:74 or .A:124 or .A:286 or .A:287 or .A:297 or .A:337 or .A:338 or .A:341; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE | Ligand Info | |||||
| Structure Description | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD and HI-6 | PDB:6WVO | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [11] |
| 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 NEPPKAPQWP501 PYTAGAQQYV511 SLDLRPLEVR 521 RGLRAQACAF531 WNRFLPKLLS541 A
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GD8 or .GD82 or .GD83 or :3GD8;style chemicals stick;color identity;select .A:86 or .A:120 or .A:121 or .A:122 or .A:133 or .A:202 or .A:203 or .A:204 or .A:236 or .A:295 or .A:297 or .A:337 or .A:338 or .A:447 or .A:448; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J Med Chem. 2012 Nov 26;55(22):10282-6. | ||||
| REF 2 | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem Biol Interact. 2019 Aug 25;309:108698. | ||||
| REF 3 | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface. Proteins. 2016 Sep;84(9):1246-56. | ||||
| REF 4 | Structures of human acetylcholinesterase bound to dihydrotanshinone I and territrem B show peripheral site flexibility. ACS Med Chem Lett. 2013 Sep 23;4(11):1091-6. | ||||
| REF 5 | Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase. Biochem J. 2013 Aug 1;453(3):393-9. | ||||
| REF 6 | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J Med Chem. 2021 Feb 25;64(4):1844-1855. | ||||
| REF 7 | Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J Biol Chem. 2019 Jul 5;294(27):10607-10618. | ||||
| REF 8 | 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. | ||||
| REF 9 | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure. doi:10.1016/j.crstbi.2021.08.003. | ||||
| REF 10 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
| REF 11 | 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. | ||||
| REF 12 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
| REF 13 | Synthesis and Molecular Properties of Nerve Agent Reactivator HL?-7 Dimethanesulfonate. ACS Med Chem Lett. 2019 Mar 28;10(5):761-766. | ||||
| REF 14 | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases. Antioxidants (Basel). 2021 Feb 23;10(2):329. | ||||
| REF 15 | New evidence for dual binding site inhibitors of acetylcholinesterase as improved drugs for treatment of Alzheimer's disease. Neuropharmacology. 2019 Sep 1;155:131-141. | ||||
| REF 16 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents | ||||
| REF 17 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure. 2022 Nov 3;30(11):1538-1549.e3. | ||||
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