Structure of PDB 6zdv Chain A Binding Site BS01

Receptor Information
>6zdv Chain A (length=382) 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
KAGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARS
TLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLA
IVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand IDQGW
InChIInChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3
InChIKeyNVGMNXGIQPMJSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C
CACTVS 3.385CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
FormulaC19 H19 N O4 S
Name[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
ChEMBL
DrugBank
ZINCZINC000000630421
PDB chain6zdv Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zdv X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		Y9 A63 I66 L167 F168 M177 L249 H250 N253 Y271 I274
Binding residue
(residue number reindexed from 1)		Y10 A64 I67 L168 F169 M178 L326 H327 N330 Y348 I351
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:6zdv, PDBe:6zdv, PDBj:6zdv
PDBsum6zdv
PubMed32542862
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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