Structure of PDB 5uig Chain A Binding Site BS01

Receptor Information
>5uig Chain A (length=387) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADI
AVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRY
IAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQCGEGQ
VACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLADLED
NWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLPEMKDFR
HGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARST
LQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAI
VLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQ
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain5uig Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uig Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N39 N42 R102 I292
Binding residue
(residue number reindexed from 1)		N36 N39 R99 I368
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:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5uig, PDBe:5uig, PDBj:5uig
PDBsum5uig
PubMed28167788
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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