Structure of PDB 2pgz Chain A Binding Site BS01

Receptor Information
>2pgz Chain A (length=211) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSS
TNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSST
RPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGS
WVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYI
DVNLVVKFRER
Ligand information
Ligand IDCOC
InChIInChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
FormulaC17 H21 N O4
NameCOCAINE
ChEMBLCHEMBL370805
DrugBankDB00907
ZINCZINC000003875336
PDB chain2pgz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pgz Galanthamine and non-competitive inhibitor binding to ACh-binding protein: evidence for a binding site on non-alpha-subunit interfaces of heteromeric neuronal nicotinic receptors.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		Y93 W147 Y188 C190 C191 Y195
Binding residue
(residue number reindexed from 1)		Y97 W151 Y192 C194 C195 Y199
Annotation score1
Binding affinityMOAD: Kd=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Kd=1.8uM
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:2pgz, PDBe:2pgz, PDBj:2pgz
PDBsum2pgz
PubMed17481657
UniProtQ8WSF8

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