Structure of PDB 2byr Chain A Binding Site BS01

Receptor Information
>2byr Chain A (length=213) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADS
STNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSS
TRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFG
SWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPY
IDVNLVVKFRERR
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 chain2byr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2byr Structures of Aplysia Achbp Complexes with Nicotinic Agonists and Antagonists Reveal Distinctive Binding Interfaces and Conformations.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y93 S94 K143 W147 V148 Y188 C190 Y195
Binding residue
(residue number reindexed from 1)		Y98 S99 K148 W152 V153 Y193 C195 Y200
Annotation score1
Binding affinityMOAD: Kd=2.8nM
PDBbind-CN: -logKd/Ki=8.55,Kd=2.8nM
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:2byr, PDBe:2byr, PDBj:2byr
PDBsum2byr
PubMed16193063
UniProtQ8WSF8

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