Structure of PDB 2x00 Chain A Binding Site BS01

Receptor Information
>2x00 Chain A (length=216) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVK
ADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITA
YSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAV
KFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCP
EPYIDVNLVVKFRERR
Ligand information
Ligand IDGYN
InChIInChI=1S/C32H47NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17,21-22,24,26-28,30,34H,6-7,9-16,18H2,1-5H3/b19-8+,20-17+/t21-,22+,24+,26+,27+,28+,30+,32+/m1/s1
InChIKeyLFQBHRXYGKMZFS-XGHAUHBHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5OC(C3=C(C2C=C(C(O)CCC4OC(C(=CCCC1=NCCCC12CC3)C)C(C)C4)C)C)CC5C
CACTVS 3.352C[C@@H]1C[C@@H]2CC[C@H](O)C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(C)/[C@@H]1O2)[C@@H]5C[C@H](C)C(=O)O5)C)/C
OpenEye OEToolkits 1.6.1CC1CC2CCC(C(=CC3C(=C(CCC34CCCN=C4CCC=C(C1O2)C)C5CC(C(=O)O5)C)C)C)O
OpenEye OEToolkits 1.6.1C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC\C=C(\[C@@H]1O2)/C)[C@@H]5C[C@@H](C(=O)O5)C)C)/C)O
CACTVS 3.352C[CH]1C[CH]2CC[CH](O)C(=C[CH]3C(=C(CC[C]34CCCN=C4CCC=C(C)[CH]1O2)[CH]5C[CH](C)C(=O)O5)C)C
FormulaC32 H47 N O4
NameGYMNODIMINE A
ChEMBL
DrugBank
ZINCZINC000082874037
PDB chain2x00 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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PDB2x00 Structural Determinants in Phycotoxins and Achbp Conferring High Affinity Binding and Nicotinic Achr Antagonism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y93 K143 W147 Y188 C190 Y195
Binding residue
(residue number reindexed from 1)		Y101 K151 W155 Y196 C198 Y203
Annotation score1
Binding affinityMOAD: Kd=0.0047nM
PDBbind-CN: -logKd/Ki=11.33,Kd=4.7pM
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:2x00, PDBe:2x00, PDBj:2x00
PDBsum2x00
PubMed20224036
UniProtQ8WSF8

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