2025-11-08_00000053|ligand|9F6R

Crystal structure of human acetylcholinesterase in complex with the uncharged hybrid reactivator quinoline-3-hydroxy-pyridinaldoxime; X-ray diffraction 2.75Å

Protein #1 543 residues (99% resolved)

Raw Sequence ...

EGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGE(OAS)AGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Canonical Sequence ...

EGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Non polymer #2 A1AAJ

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1

SMILES: CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

Non polymer #3 A1IAS

InChI=1S/C19H20N4O2/c24-19-9-8-14(23-18(19)13-22-25)5-3-4-11-20-17-10-12-21-16-7-2-1-6-15(16)17/h1-2,6-10,12-13,24-25H,3-5,11H2,(H,20,21)

SMILES: c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O)O

c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O)O

Non polymer #4 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #5 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #6 EPE

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

SMILES: C1CN(CCN1CCO)CCS(=O)(=O)O

C1CN(CCN1CCO)CCS(=O)(=O)O

Non polymer #7 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #8 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 hetero-2-1-1-1-mer

Reference