Structure of PDB 7ekt Chain D Binding Site BS01

Receptor Information
>7ekt Chain D (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 chain7ekt Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ekt Structural basis of human alpha 7 nicotinic acetylcholine receptor activation.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		S56 L57 S58 W77 L78 Q79 L141 D186
Binding residue
(residue number reindexed from 1)		S34 L35 S36 W55 L56 Q57 L119 D164
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:7ekt, PDBe:7ekt, PDBj:7ekt
PDBsum7ekt
PubMed33958730
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)

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