Structure of PDB 4zk4 Chain E Binding Site BS01

Receptor Information
>4zk4 Chain E (length=211) Species: 6500,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKDDDDKLHSQANLMRLKSDLFNRYPGPTKDDPLTVTLGFTLQDIVKADS
STNEVDLVYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSS
TRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFG
SWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQYKHDIKYNCCEEIY
PDVVLVVKFRE
Ligand information
Ligand IDTII
InChIInChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1
InChIKeyKVSRTRCOWRKRQB-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2
ACDLabs 12.01CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
OpenEye OEToolkits 1.9.2CC(C)Oc1cc(cnc1)N2CCC3(C2)CCCN3C
CACTVS 3.385CC(C)Oc1cncc(c1)N2CC[C]3(CCCN3C)C2
OpenEye OEToolkits 1.9.2CC(C)Oc1cc(cnc1)N2CC[C@@]3(C2)CCCN3C
FormulaC16 H25 N3 O
Name(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
ChEMBL
DrugBank
ZINCZINC000230471838
PDB chain4zk4 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zk4 Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with 7-(5-isopropoxy-pyridin-3-yl)-1-methyl-1,7-diaza-spiro[4.4]nonane.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		Y93 W147 V148 C190 C191 Y195
Binding residue
(residue number reindexed from 1)		Y98 W152 V153 C195 C196 Y200
Annotation score1
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:4zk4, PDBe:4zk4, PDBj:4zk4
PDBsum4zk4
PubMed
UniProtP32297|ACHA3_HUMAN Neuronal acetylcholine receptor subunit alpha-3 (Gene Name=CHRNA3);
Q8WSF8

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