Structure of PDB 5iu8 Chain A Binding Site BS01

Receptor Information
>5iu8 Chain A (length=387) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSL
AAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAI
AIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYL
ERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLW
LMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand ID6DZ
InChIInChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
InChIKeyNLHRMBTYEDTOKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
ACDLabs 12.01n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
OpenEye OEToolkits 2.0.4CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N
FormulaC15 H21 N9 O
Name2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
ChEMBLCHEMBL3934661
DrugBank
ZINCZINC000584904751
PDB chain5iu8 Chain A Residue 2401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5iu8 Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		L85 F168 E169 M177 L249 H250 N253 L267 M270
Binding residue
(residue number reindexed from 1)		L87 F170 E171 M179 L331 H332 N335 L349 M352
Annotation score1
Binding affinityMOAD: Ki=18nM
PDBbind-CN: -logKd/Ki=7.74,Ki=18nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5iu8, PDBe:5iu8, PDBj:5iu8
PDBsum5iu8
PubMed27312113
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

[Back to BioLiP]