Structure of PDB 3uzc Chain A Binding Site BS01

Receptor Information
>3uzc 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 IDT4E
InChIInChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
InChIKeyZHUZHTHIEMXLRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O
CACTVS 3.370Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
ACDLabs 12.01Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O
FormulaC15 H11 Cl N4 O
Name4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
ChEMBLCHEMBL2024114
DrugBank
ZINCZINC000084602037
PDB chain3uzc 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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PDB3uzc Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
Resolution3.341 Å
Binding residue
(original residue number in PDB)		V84 F168 M177 L249 H250 N253 I274 H278
Binding residue
(residue number reindexed from 1)		V78 F154 M163 L235 H236 N239 I260 H264
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.61,Kd=0.248nM
BindingDB: Ki=1.41nM
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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Cellular Component
External links
PDB RCSB:3uzc, PDBe:3uzc, PDBj:3uzc
PDBsum3uzc
PubMed22220592
UniProtP29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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