Structure of PDB 2wzy Chain J Binding Site BS01

Receptor Information
>2wzy Chain J (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 IDSQX
InChIInChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20,27-29,31-32,34-36,44,46H,1,8-19,21-24H2,2-7H3/b26-20+/t27-,28-,29-,31-,32-,34-,35-,36-,39+,40+,41+,42+/m0/s1
InChIKeyZYHQDUISTPEIAX-CHFLCUNXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C7OC(C4=C(C)C3C=C(C)C(O)CC6OC5(OC1(OC(CCC1(O)C)CC(=C)\CCCC2=NCC(C)C(C)CC23CC4)CC5)CC6)CC7C
OpenEye OEToolkits 1.6.1CC1CC(OC1=O)C2=C(C3C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=NCC(C(CC37CC2)C)C)(C)O)O)C)C
OpenEye OEToolkits 1.6.1C[C@H]1C[C@H](OC1=O)C2=C([C@@H]3\C=C(\[C@H](C[C@@H]4CC[C@]5(O4)CC[C@@]6(O5)[C@](CC[C@H](O6)CC(=C)CCCC7=NC[C@@H]([C@H](C[C@]37CC2)C)C)(C)O)O)/C)C
CACTVS 3.352C[CH]1CN=C2CCCC(=C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CC[CH](C[CH](O)C(=C[CH]6C(=C(CC[C]26C[CH]1C)[CH]7C[CH](C)C(=O)O7)C)C)O5)O4)O3
CACTVS 3.352C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)C(=C/[C@H]6C(=C(CC[C@]26C[C@@H]1C)[C@@H]7C[C@H](C)C(=O)O7)C)/C)O5)O4)O3
FormulaC42 H63 N O7
Name13-DESMETHYL SPIROLIDE C
ChEMBL
DrugBank
ZINCZINC000263621369
PDB chain2wzy Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wzy Structural Determinants in Phycotoxins and Achbp Conferring High Affinity Binding and Nicotinic Achr Antagonism.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		Y55 I118 S167
Binding residue
(residue number reindexed from 1)		Y59 I122 S171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.72,Kd=19pM
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:2wzy, PDBe:2wzy, PDBj:2wzy
PDBsum2wzy
PubMed20224036
UniProtQ8WSF8

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