Structure of PDB 8hdo Chain R Binding Site BS08

Receptor Information
>8hdo Chain R (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAA
DVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVD
RYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDVKCL
FENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTTTLQRE
IHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAKPKWAMNMAILLSHANS
VVNPIVYAYRNRDFRYTFHKIISRYL
Ligand information
Ligand IDI5D
InChIInChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChIKeyZTYHZMAZUWOXNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3
FormulaC19 H17 N5 O2 S
Name2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
ChEMBLCHEMBL4202825
DrugBank
ZINCZINC000034641324
PDB chain8hdo Chain R Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hdo Structures of adenosine receptor A 2B R bound to endogenous and synthetic agonists.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		S68 T89 F173 M182 H251 N254 M272 I276
Binding residue
(residue number reindexed from 1)		S66 T87 F151 M160 H222 N225 M239 I243
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
GO:0005515 protein binding
Biological Process
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0002882 positive regulation of chronic inflammatory response to non-antigenic stimulus
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007190 activation of adenylate cyclase activity
GO:0010575 positive regulation of vascular endothelial growth factor production
GO:0010753 positive regulation of cGMP-mediated signaling
GO:0019934 cGMP-mediated signaling
GO:0032722 positive regulation of chemokine production
GO:0032755 positive regulation of interleukin-6 production
GO:0042311 vasodilation
GO:0043303 mast cell degranulation
GO:0043306 positive regulation of mast cell degranulation
GO:0060087 relaxation of vascular associated smooth muscle
GO:0099171 presynaptic modulation of chemical synaptic transmission
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045202 synapse
GO:0098685 Schaffer collateral - CA1 synapse
GO:0098793 presynapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hdo, PDBe:8hdo, PDBj:8hdo
PDBsum8hdo
PubMed36575181
UniProtP29275|AA2BR_HUMAN Adenosine receptor A2b (Gene Name=ADORA2B)

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