Structure of PDB 8a2o Chain A Binding Site BS01

Receptor Information
>8a2o Chain A (length=386) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLA
AADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIA
IDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQP
KEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLR
IFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQ
KKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLE
RARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWL
MYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand IDTEP
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
FormulaC7 H8 N4 O2
NameTHEOPHYLLINE
ChEMBLCHEMBL190
DrugBankDB00277
ZINCZINC000018043251
PDB chain8a2o Chain A Residue 2401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a2o A versatile approach to high-density microcrystals in lipidic cubic phase for room-temperature serial crystallography
Resolution3.45 Å
Binding residue
(original residue number in PDB)		F168 E169 L249 N253
Binding residue
(residue number reindexed from 1)		F169 E170 L330 N334
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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Biological Process
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Cellular Component
External links
PDB RCSB:8a2o, PDBe:8a2o, PDBj:8a2o
PDBsum8a2o
PubMed37791355
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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