Structure of PDB 2byr Chain J Binding Site BS02
Receptor Information
>2byr Chain J (length=212) Species:
6500
(Aplysia californica) [
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DDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSS
TNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSST
RPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGS
WVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYI
DVNLVVKFRERR
Ligand information
Ligand ID
MLK
InChI
InChI=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
InChIKey
XLTANAWLDBYGFU-VTLKBQQISA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)CC(C8=O)C
CACTVS 3.341
CCN1C[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 1.5.0
CC[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 3.341
CCN1C[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 10.04
O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OCC43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8(O)CC(OC)C7CC6C8C7OC
Formula
C37 H50 N2 O10
Name
METHYLLYCACONITINE
ChEMBL
CHEMBL4454983
DrugBank
ZINC
ZINC000024707797
PDB chain
2byr Chain J Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
2byr
Structures of Aplysia Achbp Complexes with Nicotinic Agonists and Antagonists Reveal Distinctive Binding Interfaces and Conformations.
Resolution
2.45 Å
Binding residue
(original residue number in PDB)
Y93 S94 K143 W147 V148 Y149 Y188 Y195
Binding residue
(residue number reindexed from 1)
Y97 S98 K147 W151 V152 Y153 Y192 Y199
Annotation score
1
Binding affinity
MOAD
: 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
PDBsum
2byr
PubMed
16193063
UniProt
Q8WSF8
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