Structure of PDB 7p1n Chain A Binding Site BS01

Receptor Information

>7p1n Chain A (length=282) Species: 9606 (Homo sapiens)

TGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDT
PEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLA
GVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPV
AQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDP
SRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYV
SLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Ligand information

• Ligand ID: 4J1
• InChI: InChI=1S/C22H33N5O8/c28-13-18-19(30)20(31)21(32)22(35-18)34-10-4-2-6-15-12-27(26-25-15)9-3-1-5-14-7-8-17(29)16(24-14)11-23-33/h7-8,11-12,18-22,28-33H,1-6,9-10,13H2/b23-11-/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: CPMPZKJNKKACAD-PVOZXIKOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
  OpenEye OEToolkits 2.0.7: c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
  CACTVS 3.385: OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.385: OC[CH]1O[CH](OCCCCc2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
• Formula: C22 H33 N5 O8
• Name: (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PDB chain: 7p1n Chain aa Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p1n A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
• Resolution: 2.95 Å
• Binding residue (original residue number in PDB): W286 Y337 Y341
• Binding residue (residue number reindexed from 1): W25 Y76 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:7p1n, PDBe:7p1n, PDBj:7p1n
• PDBsum: 7p1n
• PubMed: 35255209
• UniProt: P22303|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)