Structure of PDB 4uhr Chain A Binding Site BS01

Receptor Information
>4uhr Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSAAAADILV
GVLAIPFAIAISTGFCAACHGCLFIACFVLVLTASSIFSLLAIAIDRYIA
IRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAG
CGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQL
KQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFF
CPDCHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLR
QQEPFKAAAA
Ligand information
Ligand IDNGI
InChIInChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
InChIKeyPAOANWZGLPPROA-RQXXJAGISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
OpenEye OEToolkits 1.7.6CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O
CACTVS 3.385CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
OpenEye OEToolkits 1.7.6CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O
FormulaC23 H29 N7 O6
Name2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE
ChEMBLCHEMBL331372
DrugBank
ZINCZINC000003918045
PDB chain4uhr Chain A Residue 1320 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uhr Molecular Determinants of Cgs21680 Binding to the Human Adenosine A2A Receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L85 T88 F168 M177 W246 L249 N253 L267 I274 S277 H278
Binding residue
(residue number reindexed from 1)		L80 T83 F160 M169 W238 L241 N245 L258 I265 S268 H269
Annotation score1
Binding affinityBindingDB: Ki=27nM,Kd=36nM,IC50=19nM,EC50=19953nM
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:4uhr, PDBe:4uhr, PDBj:4uhr
PDBsum4uhr
PubMed25762024
UniProtP29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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