Structure of PDB 8trj Chain C Binding Site BS01

Receptor Information
>8trj Chain C (length=559) Species: 10114 (Rattus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSWNDVFQYETNKVTRIQSVNYGTIKWILHMTVFSYVSFALMSDKLYQRK
EPLISSVHTKVKGVAEVTENVTEGGVTKLVHGIFDTADYTLPLQGNSFFV
MTNYLKSEGQEQKLCPEYPSRGKQCHSDQGCIKGWMDPQSKGIQTGRCIP
YDQKRKTCEIFAWCPAEEGKEAPRPALLRSAENFTVLIKNNIDFPGHNYT
TRNILPGMNISCTFHKTWNPQCPIFRLGDIFQEIGENFTEVAVQGGIMGI
EIYWDCNLDSWSHRCQPKYSFRRLDDKYTNESLFPGYNFRYAKYYKENGM
EKRTLIKAFGVRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLI
INTYASTCCRSRVYPSCKCCEPCAVNEYYYRKKCEPIVEPKPTLKYVSFV
DEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSSPDWCQCGNCLPSQ
LPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLAL
EGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQG
QYSGFKYPY
Ligand information
Ligand IDKD9
InChIInChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
InChIKeyAWJJLYZBWRIBCZ-UGTJMOTHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[C@H]3O
ACDLabs 12.01O=C(c1ccccc1)c1ccc(cc1)C(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)OC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
FormulaC24 H24 N5 O15 P3
Name3'-O-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)
ChEMBL
DrugBank
ZINC
PDB chain8trj Chain A Residue 601 [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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PDB8trj High-affinity agonism at the P2X7 receptor is mediated by three residues outside the orthosteric pocket
Resolution2.78 Å
Binding residue
(original residue number in PDB)		K64 K66 T189 V190 L191
Binding residue
(residue number reindexed from 1)		K60 K62 T185 V186 L187
Annotation score1
External links
PDB RCSB:8trj, PDBe:8trj, PDBj:8trj
PDBsum8trj
PubMed39107314
UniProtQ64663|P2RX7_RAT P2X purinoceptor 7 (Gene Name=P2rx7)

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