Structure of PDB 4alx Chain J Binding Site BS01

Receptor Information
>4alx Chain J (length=201) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKK
G
Ligand information
Ligand IDIZN
InChIInChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
InChIKeyALSKYCOJJPXPFS-BBRMVZONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
OpenEye OEToolkits 1.9.2CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
OpenEye OEToolkits 1.9.2COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4
CACTVS 3.385CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
ACDLabs 12.01O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3
FormulaC16 H21 N O3
Name(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one;
(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
ChEMBLCHEMBL293950
DrugBank
ZINCZINC000053098482
PDB chain4alx Chain I Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4alx Crystal Structure of Lymnaea Stagnalis Achbp Complexed with the Potent Nachr Antagonist Dh-Betab-E Suggests a Unique Mode of Antagonism
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W53 L112 M114
Binding residue
(residue number reindexed from 1)		W53 L112 M114
Annotation score1
Binding affinityMOAD: Ki=52nM
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:4alx, PDBe:4alx, PDBj:4alx
PDBsum4alx
PubMed22927902
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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