Structure of PDB 5yve Chain A Binding Site BS02

Receptor Information
>5yve Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WTIGIINRVVQLLIISYFVGWVFLHEKAYQVRDTAIESSVVTKVKGSGLY
ANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCPESEEKYRCVSDS
QCGPERLPGGGILTGRCVNYSSVLRTCEIQGWCPTEVDTVETPIMMEAEN
FTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPDKDPFCPILRVGD
VVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIPKYSFTRLDSVSE
KSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVLVYGNAGKFNIIP
TIISSVAAFTSVGVGTVLCDIILLNFL
Ligand information
Ligand IDAF9
InChIInChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKeyHLWURFKMDLAKOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC
FormulaC14 H19 N5 O4 S
Name5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide;
AF-219
ChEMBLCHEMBL3716057
DrugBankDB15097
ZINCZINC000116342482
PDB chain5yve Chain A Residue 405 [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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PDB5yve Druggable negative allosteric site of P2X3 receptors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		L265 D266
Binding residue
(residue number reindexed from 1)		L245 D246
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=0.33uM
BindingDB: IC50=45nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001614 purinergic nucleotide receptor activity
GO:0004931 extracellularly ATP-gated monoatomic cation channel activity
GO:0005216 monoatomic ion channel activity
GO:0005524 ATP binding
GO:0015267 channel activity
Biological Process
GO:0001666 response to hypoxia
GO:0006811 monoatomic ion transport
GO:0006812 monoatomic cation transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0007274 neuromuscular synaptic transmission
GO:0009266 response to temperature stimulus
GO:0009408 response to heat
GO:0009409 response to cold
GO:0009612 response to mechanical stimulus
GO:0009743 response to carbohydrate
GO:0010524 positive regulation of calcium ion transport into cytosol
GO:0014832 urinary bladder smooth muscle contraction
GO:0030432 peristalsis
GO:0033198 response to ATP
GO:0034220 monoatomic ion transmembrane transport
GO:0035590 purinergic nucleotide receptor signaling pathway
GO:0048167 regulation of synaptic plasticity
GO:0048266 behavioral response to pain
GO:0050804 modulation of chemical synaptic transmission
GO:0050850 positive regulation of calcium-mediated signaling
GO:0050909 sensory perception of taste
GO:0051649 establishment of localization in cell
GO:0060079 excitatory postsynaptic potential
GO:0070207 protein homotrimerization
GO:0070588 calcium ion transmembrane transport
GO:0071318 cellular response to ATP
GO:0098655 monoatomic cation transmembrane transport
GO:0098662 inorganic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0043005 neuron projection
GO:0043235 receptor complex
GO:0098685 Schaffer collateral - CA1 synapse
GO:0098686 hippocampal mossy fiber to CA3 synapse
GO:0098794 postsynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5yve, PDBe:5yve, PDBj:5yve
PDBsum5yve
PubMed29674445
UniProtP56373|P2RX3_HUMAN P2X purinoceptor 3 (Gene Name=P2RX3)

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