Structure of PDB 8x16 Chain R Binding Site BS01

Receptor Information
>8x16 Chain R (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALAD
IAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDR
YLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYH
RNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKL
SLYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGIL
LSHANSMMNPIVYAYKIKKFKETYLLILKAC
Ligand information
Ligand IDQ8L
InChIInChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKeyHUJXGQILHAUCCV-MOROJQBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O
CACTVS 3.385CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O
CACTVS 3.385CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23
ACDLabs 12.01Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(O)C1O)C(=O)NC
FormulaC18 H19 I N6 O4
NamePiclidenoson
ChEMBLCHEMBL119709
DrugBankDB05511
ZINCZINC000003811810
PDB chain8x16 Chain R Residue 401 [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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PDB8x16 Cryo-EM structures of adenosine receptor A3AR bound to selective agonists
Resolution3.29 Å
Binding residue
(original residue number in PDB)		T94 F168 I253 L264 I268
Binding residue
(residue number reindexed from 1)		T86 F160 I234 L245 I249
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001609 G protein-coupled adenosine receptor activity
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0006954 inflammatory response
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007190 activation of adenylate cyclase activity
GO:0008016 regulation of heart contraction
GO:0008285 negative regulation of cell population proliferation
GO:0009611 response to wounding
GO:0014061 regulation of norepinephrine secretion
GO:0030336 negative regulation of cell migration
GO:0032088 negative regulation of NF-kappaB transcription factor activity
GO:0099171 presynaptic modulation of chemical synaptic transmission
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0042734 presynaptic membrane
GO:0045202 synapse
GO:0098685 Schaffer collateral - CA1 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8x16, PDBe:8x16, PDBj:8x16
PDBsum8x16
PubMed38627384
UniProtP0DMS8|AA3R_HUMAN Adenosine receptor A3 (Gene Name=ADORA3)

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