Structure of PDB 3sh1 Chain E Binding Site BS03

Receptor Information
>3sh1 Chain E (length=215) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVYLSFSLLDIVKA
DSSTNEVDLVYWEQQSWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAY
SSTRPVQVLSPQNALVNSSGHVQYLPAQRLSFMCDPTGVDSEEGATCAVK
FGSWSYGGWEIDLKTDTDQVDLSSYYASSKYEILSATQTRSERFYECCKE
PYPDVNLVVKFRERR
Ligand information
Ligand IDMLK
InChIInChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
InChIKeyXLTANAWLDBYGFU-VTLKBQQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)CC(C8=O)C
CACTVS 3.341CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O
OpenEye OEToolkits 1.5.0CC[N@]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C
CACTVS 3.341CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[CH]6[CH](C[C](O)([CH]5[CH]6OC)[C](O)([CH](OC)[CH]23)[CH]14)OC)COC(=O)c7ccccc7N8C(=O)C[CH](C)C8=O
ACDLabs 10.04O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OCC43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8(O)CC(OC)C7CC6C8C7OC
FormulaC37 H50 N2 O10
NameMETHYLLYCACONITINE
ChEMBLCHEMBL4454983
DrugBank
ZINCZINC000024707797
PDB chain3sh1 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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PDB3sh1 Creating an alpha-7 nicotinic acetylcholine recognition domain from the acetylcholine binding protein: crystallographic and ligand selectivity analyses
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y93 K143 W147 Y149 R186 Y188 Y195 D197
Binding residue
(residue number reindexed from 1)		Y100 K150 W154 Y156 R193 Y195 Y202 D204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,Ki=41nM
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:3sh1, PDBe:3sh1, PDBj:3sh1
PDBsum3sh1
PubMed22009746
UniProtQ8WSF8

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