Structure of PDB 5n2s Chain A Binding Site BS01

Receptor Information
>5n2s Chain A (length=383) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK
SPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY
IQKSAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLA
VADVLVGALVIPLAILINIGPQTYFHTCLMVACPVLILAQSSILALLAIA
VDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAV
ERAWAAAGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLE
VFALIRKQLPQKYYGKELKIAKSAALIAFLFALSWLPLHILNCITLFCPS
CHKPSILTYIAIFLAHGNSAMNPIVYAFRIQKF
Ligand information
Ligand ID8K8
InChIInChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)/t13-,14+,15-,21-
InChIKeyCIBIXJYFYPFMTN-FZUGUKJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
CACTVS 3.385CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4
OpenEye OEToolkits 2.0.6CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)CCCO
CACTVS 3.385CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
FormulaC21 H30 N4 O3
Name1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
ChEMBL
DrugBank
ZINCZINC000101650924
PDB chain5n2s Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5n2s Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Resolution3.303 Å
Binding residue
(original residue number in PDB)		V1192 A1196 F1276 E1277 W1352 L1355 H1356 N1359 I1379
Binding residue
(residue number reindexed from 1)		V185 A189 F269 E270 W335 L338 H339 N342 I362
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001609 G protein-coupled adenosine receptor activity
GO:0001664 G protein-coupled receptor binding
GO:0001883 purine nucleoside binding
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0031072 heat shock protein binding
GO:0031683 G-protein beta/gamma-subunit complex binding
GO:0032795 heterotrimeric G-protein binding
GO:0044877 protein-containing complex binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0001659 temperature homeostasis
GO:0001666 response to hypoxia
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0002087 regulation of respiratory gaseous exchange by nervous system process
GO:0002674 negative regulation of acute inflammatory response
GO:0002686 negative regulation of leukocyte migration
GO:0002793 positive regulation of peptide secretion
GO:0003084 positive regulation of systemic arterial blood pressure
GO:0003085 negative regulation of systemic arterial blood pressure
GO:0003093 regulation of glomerular filtration
GO:0006612 protein targeting to membrane
GO:0006909 phagocytosis
GO:0006954 inflammatory response
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007193 adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0007267 cell-cell signaling
GO:0007399 nervous system development
GO:0008285 negative regulation of cell population proliferation
GO:0014050 negative regulation of glutamate secretion
GO:0014074 response to purine-containing compound
GO:0016042 lipid catabolic process
GO:0022900 electron transport chain
GO:0032229 negative regulation of synaptic transmission, GABAergic
GO:0032244 positive regulation of nucleoside transport
GO:0032900 negative regulation of neurotrophin production
GO:0042311 vasodilation
GO:0042321 negative regulation of circadian sleep/wake cycle, sleep
GO:0042323 negative regulation of circadian sleep/wake cycle, non-REM sleep
GO:0043066 negative regulation of apoptotic process
GO:0043268 positive regulation of potassium ion transport
GO:0043410 positive regulation of MAPK cascade
GO:0045776 negative regulation of blood pressure
GO:0045777 positive regulation of blood pressure
GO:0046888 negative regulation of hormone secretion
GO:0050728 negative regulation of inflammatory response
GO:0050890 cognition
GO:0050900 leukocyte migration
GO:0050965 detection of temperature stimulus involved in sensory perception of pain
GO:0050995 negative regulation of lipid catabolic process
GO:0050996 positive regulation of lipid catabolic process
GO:0051930 regulation of sensory perception of pain
GO:0051967 negative regulation of synaptic transmission, glutamatergic
GO:0055089 fatty acid homeostasis
GO:0055117 regulation of cardiac muscle contraction
GO:0060079 excitatory postsynaptic potential
GO:0060292 long-term synaptic depression
GO:0070254 mucus secretion
GO:0070256 negative regulation of mucus secretion
GO:0070328 triglyceride homeostasis
GO:0086004 regulation of cardiac muscle cell contraction
GO:0097190 apoptotic signaling pathway
GO:0099509 regulation of presynaptic cytosolic calcium ion concentration
GO:1900272 negative regulation of long-term synaptic potentiation
GO:1900453 negative regulation of long-term synaptic depression
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030425 dendrite
GO:0030673 axolemma
GO:0032279 asymmetric synapse
GO:0042597 periplasmic space
GO:0042734 presynaptic membrane
GO:0043025 neuronal cell body
GO:0043195 terminal bouton
GO:0043197 dendritic spine
GO:0044297 cell body
GO:0044305 calyx of Held
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0048786 presynaptic active zone

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Biological Process
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Cellular Component
External links
PDB RCSB:5n2s, PDBe:5n2s, PDBj:5n2s
PDBsum5n2s
PubMed28712806
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P30542

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