Structure of PDB 3uza Chain A Binding Site BS01

Receptor Information
>3uza 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 IDT4G
InChIInChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
InChIKeySORFNYWLKDSNNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N
OpenEye OEToolkits 1.7.6Cc1cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3
CACTVS 3.370Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3
FormulaC16 H15 N5
Name6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
ChEMBLCHEMBL2024115
DrugBank
ZINCZINC000084602040
PDB chain3uza Chain A Residue 330 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uza Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
Resolution3.273 Å
Binding residue
(original residue number in PDB)		F168 M177 L249 H250 N253 I274
Binding residue
(residue number reindexed from 1)		F154 M163 L235 H236 N239 I260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.94,Kd=1.16nM
BindingDB: Ki=7.76nM
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:3uza, PDBe:3uza, PDBj:3uza
PDBsum3uza
PubMed22220592
UniProtP29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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