Structure of PDB 5iub Chain A Binding Site BS01

Receptor Information
>5iub 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
AAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAI
AIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKY
LERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPL
WLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand ID6DV
InChIInChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
InChIKeyNJQVZARFMYPNOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
OpenEye OEToolkits 2.0.4c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F
ACDLabs 12.01C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
FormulaC20 H21 F2 N9 O
NameN~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
ChEMBLCHEMBL184061
DrugBank
ZINCZINC000028382298
PDB chain5iub 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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PDB5iub Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L85 F168 E169 M177 W246 L249 H250 N253 H264 A265 L267 I274
Binding residue
(residue number reindexed from 1)		L87 F170 E171 M179 W329 L332 H333 N336 H347 A348 L350 I357
Annotation score1
Binding affinityMOAD: Ki=0.35nM
PDBbind-CN: -logKd/Ki=9.46,Ki=0.35nM
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:5iub, PDBe:5iub, PDBj:5iub
PDBsum5iub
PubMed27312113
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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