Structure of PDB 4xhe Chain I Binding Site BS01
Receptor Information
>4xhe Chain I (length=204) Species:
6500
(Aplysia californica) [
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LHSQANLMRLKSDLFNYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLV
YYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLS
PQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFE
IDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVK
FRER
Ligand information
Ligand ID
40P
InChI
InChI=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
InChIKey
ZYFHPTPXLHNGQK-OICTYLSBSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(=O)O
CACTVS 3.385
C[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 1.9.2
C[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 12.01
O=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 3.385
C[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
Formula
C41 H61 N O9
Name
Pinnatoxin A
ChEMBL
DrugBank
ZINC
ZINC000255288066
PDB chain
4xhe Chain I Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
4xhe
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.
Resolution
1.9 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 score
1
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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Cellular Component
External links
PDB
RCSB:4xhe
,
PDBe:4xhe
,
PDBj:4xhe
PDBsum
4xhe
PubMed
26004441
UniProt
Q8WSF8
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