Structure of PDB 8trj Chain C Binding Site BS03

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 ID

GDP

InChI

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

InChIKey

QGWNDRXFNXRZMB-UUOKFMHZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

Formula

C10 H15 N5 O11 P2

Name

GUANOSINE-5'-DIPHOSPHATE

PDB chain

8trj Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8trj High-affinity agonism at the P2X7 receptor is mediated by three residues outside the orthosteric pocket
Resolution	2.78 Å
Binding residue (original residue number in PDB)	R546 H547 Y550 A567 L569 R574 K583 S589
Binding residue (residue number reindexed from 1)	R510 H511 Y514 A531 L533 R538 K547 S553
Annotation score	4

External links

PDB	RCSB:8trj, PDBe:8trj, PDBj:8trj
PDBsum	8trj
PubMed	39107314
UniProt	Q64663\|P2RX7_RAT P2X purinoceptor 7 (Gene Name=P2rx7)

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