Structure of PDB 8jv7 Chain C Binding Site BS01

Receptor Information
>8jv7 Chain C (length=320) Species: 9646 (Ailuropoda melanoleuca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WIFHALVFSYISFALISDKRYQKKEPLISSVHTKVKGIAEVKAEILENGM
KKMVSGVFDTADYTFPLQGNSFFVMTNFIKTEGQQQGLCPDFPTARTICS
SDRGCKKGRMDPQSKGIQTGRCVVYKERLKTCEVSAWCPIEEVKDAPRPA
LLNSAENFTVLIKNNIDFPGHNYTTRNILPGVNITCTFHKTQNPQCPIFR
LGDIFQETGDSFSDVAIQGGIMGIEIYWDCNLDGWFHHCRPKYSFRRLDD
KTTSESLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFNV
IQLAVYIGSVISYFGLATVF
Ligand information
Ligand IDUO6
InChIInChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyPNFZSRRRZNXSMF-WUKNDPDISA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O
FormulaC14 H14 N3 O12 P S2
Name4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid;
Ppads
ChEMBLCHEMBL69234
DrugBank
ZINCZINC000100001914
PDB chain8jv7 Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jv7 Structural insights into the orthosteric inhibition of P2X receptors by non-ATP-analog antagonists
Resolution3.6 Å
Binding residue
(original residue number in PDB)		Q143 Y288 R294 K311
Binding residue
(residue number reindexed from 1)		Q113 Y258 R264 K281
Annotation score1
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0033198 response to ATP
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jv7, PDBe:8jv7, PDBj:8jv7
PDBsum8jv7
PubMed38578670
UniProtG1M6C4

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