Structure of PDB 4xk9 Chain G Binding Site BS01

Receptor Information
>4xk9 Chain G (length=208) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEV
DLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQ
VLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYS
GFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNL
VVKFRERR
Ligand information
Ligand ID41J
InChIInChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,10,21,27-29,31-33,35-37,44-45H,1,8-9,11-20,22-25H2,2-6H3/b26-10+/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1
InChIKeyKOWHOZGQQMALMV-WVYVHXBHSA-N
SMILES
SoftwareSMILES
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)C/C(=C/CCC3=NC[C@@H]1C)/C)(C)O)C)O)C=C
CACTVS 3.385C[CH]1CN=C2CCC=C(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=C)O5)O4)O3
CACTVS 3.385C[C@H]1CN=C2CC/C=C(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=C)O5)O4)O3
OpenEye OEToolkits 1.9.2CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=CCCC3=NCC1C)C)(C)O)C)O)C=C
ACDLabs 12.01O6C78OC1(OC(CCC1(O)C)CC(=CCCC2=NCC(C)C(C)CC23CCC(\C=C)=CC3C5OC4(OC5C(O)C(C)C4)CC6CCC7)C)CC8
FormulaC42 H63 N O7
NamePinnatoxin G
ChEMBL
DrugBank
ZINCZINC000263620662
PDB chain4xk9 Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4xk9 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y93 W147 V148 Y188 C191 Y195
Binding residue
(residue number reindexed from 1)		Y93 W147 V148 Y188 C191 Y195
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xk9, PDBe:4xk9, PDBj:4xk9
PDBsum4xk9
PubMed26004441
UniProtQ8WSF8

[Back to BioLiP]