Structure of PDB 4xhe Chain I Binding Site BS01

Receptor Information
>4xhe Chain I (length=204) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHSQANLMRLKSDLFNYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLV
YYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLS
PQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFE
IDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVK
FRER
Ligand information
Ligand ID40P
InChIInChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35+,37+,38+,39+,40+,41+/m0/s1
InChIKeyZYFHPTPXLHNGQK-OICTYLSBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(=O)O
CACTVS 3.385C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C(O)=O)O5)O4)O3
OpenEye OEToolkits 1.9.2C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C(=O)O
ACDLabs 12.01O=C(O)C8=CC3C1(C(=NCC(C)C(C)C1)CCC/C(=C)CC7OC6(OC2(OC(CCC2)CC45OC3C(O4)C(O)C(C)C5)CC6)C(O)(CC7)C)CC8
CACTVS 3.385C[CH]1CN=C2CCCC(=C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CCC[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[CH](O7)[CH]8C=C(CC[C]28C[CH]1C)C(O)=O)O5)O4)O3
FormulaC41 H61 N O9
NamePinnatoxin A
ChEMBL
DrugBank
ZINCZINC000255288066
PDB chain4xhe Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xhe Marine Macrocyclic Imines, Pinnatoxins A and G: Structural Determinants and Functional Properties to Distinguish Neuronal alpha 7 from Muscle alpha 12 beta gamma delta nAChRs.
Resolution1.9 Å
Binding residue
(original residue number in PDB)
Y93 W147 V148 Y188 Y195
Binding residue
(residue number reindexed from 1)
Y90 W144 V145 Y185 Y192
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:4xhe, PDBe:4xhe, PDBj:4xhe
PDBsum4xhe
PubMed26004441
UniProtQ8WSF8

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