Structure of PDB 3peo Chain F Binding Site BS01

Receptor Information
>3peo Chain F (length=202) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQANLMRLKSDLFYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYE
QQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQI
AVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDL
KTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRE
RR
Ligand information
Ligand IDCU9
InChIInChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
InChIKeyJFXBEKISTKFVAB-AJQTZOPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
OpenEye OEToolkits 1.7.0C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C
ACDLabs 12.01O(c7ccc5cc7Oc1cc2c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3OC)CC[N+](C)(C)C4C5)cc6)(C)C)C
CACTVS 3.370COc1ccc2C[CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
OpenEye OEToolkits 1.7.0C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C
FormulaC40 H48 N2 O6
Name6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium;
metocurine
ChEMBLCHEMBL1259
DrugBankDB01336
ZINCZINC000004097448
PDB chain3peo Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3peo The curare alkaloids: analyzing the poses of complexes with the acetylcholine binding protein in relation to structure and binding energetics
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y93 W147 Y188 Y195
Binding residue
(residue number reindexed from 1)		Y87 W141 Y182 Y189
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3peo, PDBe:3peo, PDBj:3peo
PDBsum3peo
PubMed
UniProtQ8WSF8

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