Structure of PDB 7ekp Chain E Binding Site BS02

Receptor Information
>7ekp Chain E (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVL
TTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERF
DATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWS
YGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTF
TVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSL
TVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDP
DGGKMPKWTRVILLNWCAWFLRMKRDLAKILEEVRYIANRFRCQDESEAV
CSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA
Ligand information
Ligand IDI33
InChIInChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
InChIKeySSRDSYXGYPJKRR-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)C(=O)NC3CN4CCC3CC4
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)C(=O)N[C@H]3CN4CCC3CC4
CACTVS 3.385Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
CACTVS 3.385Clc1cccc2cc(sc12)C(=O)N[C@H]3CN4CCC3CC4
FormulaC16 H17 Cl N2 O S
Name7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
ChEMBLCHEMBL2151572
DrugBankDB11726
ZINCZINC000095579362
PDB chain7ekp Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ekp Structural basis of human alpha 7 nicotinic acetylcholine receptor activation.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		W171 Y210 C212 Y217
Binding residue
(residue number reindexed from 1)		W149 Y188 C190 Y195
Annotation score1
Binding affinityBindingDB: Ki=9.98nM,EC50=250nM
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
GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045211 postsynaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ekp, PDBe:7ekp, PDBj:7ekp
PDBsum7ekp
PubMed33958730
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)

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