Structure of PDB 7p1p Chain A Binding Site BS01

Receptor Information

>7p1p Chain A (length=282) Species: 9606 (Homo sapiens)

TGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDT
PEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLA
GVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPV
AQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDP
SRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYV
SLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Ligand information

• Ligand ID: 4IX
• InChI: InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: XSKZXNAZWMWYGQ-WXHIOXNPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
  OpenEye OEToolkits 2.0.7: c1cc(c(nc1CCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
  CACTVS 3.385: OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
• Formula: C21 H31 N5 O8
• Name: (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PDB chain: 7p1p Chain aa Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p1p A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
• Resolution: 3.03 Å
• Binding residue (original residue number in PDB): W286 E292 Y341
• Binding residue (residue number reindexed from 1): W25 E31 Y80
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.7: acetylcholinesterase.

Gene Ontology

Molecular Function

• GO:0004104 cholinesterase activity

External links

• PDB: RCSB:7p1p, PDBe:7p1p, PDBj:7p1p
• PDBsum: 7p1p
• PubMed: 35255209
• UniProt: P22303|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)