Structure of PDB 8v86 Chain D Binding Site BS01

Receptor Information

>8v86 Chain D (length=394) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLT
TNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFD
ATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSY
GGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFT
VTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLT
VFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPD
GGKMPKWTRVILLNWCAWFLRMKPDLAKILEEVRYIANRFRCQDESEAVC
SEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDF

Ligand information

Ligand ID

YLI

InChI

InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m0/s1

InChIKey

YNCXHXYZTLIZTO-HDMKZQKVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N)Br
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N)Br
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4
ACDLabs 12.01	NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1

Formula

C18 H17 Br N2 O2 S

Name

(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

8v86 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8v86 Structural mechanisms of alpha7 nicotinic receptor allosteric modulation and activation
Resolution	2.47 Å
Binding residue (original residue number in PDB)	L212 N213 I216 P217 L220 I221 L224
Binding residue (residue number reindexed from 1)	L212 N213 I216 P217 L220 I221 L224
Annotation score	1

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:0005506	iron ion binding
GO:0009055	electron transfer activity
GO:0020037	heme binding
GO:0022848	acetylcholine-gated monoatomic cation-selective channel activity
GO:0046872	metal ion binding

	Biological Process
GO:0006811	monoatomic ion transport
GO:0022900	electron transport chain
GO:0034220	monoatomic ion transmembrane transport

	Cellular Component
GO:0016020	membrane
GO:0042597	periplasmic space
GO:0045211	postsynaptic membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:8v86, PDBe:8v86, PDBj:8v86
PDBsum	8v86
PubMed	38382524
UniProt	P0ABE7\|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC); P36544\|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)

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