Structure of PDB 8jv8 Chain A Binding Site BS02

Receptor Information
>8jv8 Chain A (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 ID20V
InChIInChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+
InChIKeyCMVLDSZYDWJTCG-QZQOTICOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
ACDLabs 12.01O=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)N=Nc2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O
FormulaC18 H15 N4 O14 P S2
Name3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;
PPNDS;
Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonic acid)
ChEMBLCHEMBL131091
DrugBank
ZINCZINC000003995901
PDB chain8jv8 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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PDB8jv8 Structural insights into the orthosteric inhibition of P2X receptors by non-ATP-analog antagonists
Resolution3.34 Å
Binding residue
(original residue number in PDB)		K66 I214 T215
Binding residue
(residue number reindexed from 1)		K36 I184 T185
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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Biological Process
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Cellular Component
External links
PDB RCSB:8jv8, PDBe:8jv8, PDBj:8jv8
PDBsum8jv8
PubMed38578670
UniProtG1M6C4

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