Structure of PDB 4xk9 Chain E Binding Site BS02

Receptor Information
>4xk9 Chain E (length=212) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSS
TNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSST
RPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGS
WVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYI
DVNLVVKFRERR
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 E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y97 W151 V152 Y192 C195 Y199
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.07,Kd=0.86nM
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:4xk9, PDBe:4xk9, PDBj:4xk9
PDBsum4xk9
PubMed26004441
UniProtQ8WSF8

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