Structure of PDB 3rey Chain A Binding Site BS01

Receptor Information
>3rey Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVG
VLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAI
AIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPGCGEGQV
ACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLKQMESQ
PLPGERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSH
APLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand IDXAC
InChIInChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyFIQGIOAELHTLHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
OpenEye OEToolkits 1.7.0CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
ACDLabs 12.01O=C(NCCN)COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2)cc3
FormulaC21 H28 N6 O4
NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
ChEMBLCHEMBL273094
DrugBank
ZINCZINC000009210767
PDB chain3rey Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rey Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Resolution3.309 Å
Binding residue
(original residue number in PDB)		A81 F168 M177 L249 H250 N253 M270 Y271 I274
Binding residue
(residue number reindexed from 1)		A75 F154 M163 L235 H236 N239 M256 Y257 I260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Kd=10nM
BindingDB: Ki=63nM
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:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rey, PDBe:3rey, PDBj:3rey
PDBsum3rey
PubMed21885291
UniProtP29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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