Structure of PDB 8v8a Chain A Binding Site BS02

Receptor Information
>8v8a Chain A (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 ID9Z9
InChIInChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1
InChIKeyCEEBZAXXSRFQIC-GZSGZGDASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC
OpenEye OEToolkits 2.0.6C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(COC)COC)C)C)C)OC1
CACTVS 3.385COCC(CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)COC
OpenEye OEToolkits 2.0.6CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC)C)C)C)OC1
CACTVS 3.385COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC
FormulaC34 H56 O5
Name(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
ChEMBL
DrugBank
ZINC
PDB chain8v8a Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8v8a Alpha7-nicotinic acetylcholine receptor time resolved bound to epibatidine and PNU-120596 desensitized intermediate state
Resolution2.19 Å
Binding residue
(original residue number in PDB)		W318 F319 A451
Binding residue
(residue number reindexed from 1)		W318 F319 A367
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
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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Biological Process
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Cellular Component
External links
PDB RCSB:8v8a, PDBe:8v8a, PDBj:8v8a
PDBsum8v8a
PubMed38382524
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)

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