Structure of PDB 8rln Chain A Binding Site BS04

Receptor Information
>8rln Chain A (length=388) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSL
AAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSKIFSLLAI
AIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFLAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLE
RARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWL
MYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHV
Ligand information
Ligand IDA1H1S
InChIInChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
InChIKeyOFHKDLYFKPBXER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O
CACTVS 3.385Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
FormulaC17 H12 N6 O S
Name2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8rln Chain A Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rln Structural Insights into Partial Activation of the Prototypic G Protein-Coupled Adenosine A 2A Receptor.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		I66 S67 V84 F168 W246 Y271 I274
Binding residue
(residue number reindexed from 1)		I68 S69 V86 F170 W327 Y352 I355
Annotation score1
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:8rln, PDBe:8rln, PDBj:8rln
PDBsum8rln
PubMed38751633
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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