Structure of PDB 9ik1 Chain A Binding Site BS01

Receptor Information

>9ik1 Chain A (length=341) Species: 9606 (Homo sapiens)

TYETPKVIVVKSWTIGIINRVVQLLIISYFVGWVFLHEKAYQVRDTAIES
SVVTKVKGSGLYANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCP
ESEEKYRCVSDSQCGPERLPGGGILTGRCVNYSSVLRTCEIQGWCPTEVD
TVETPIMMEAENFTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPD
KDPFCPILRVGDVVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIP
KYSFTRLDSVSEKSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVL
VYGNAGKFNIIPTIISSVAAFTSVGVGTVLCDIILLNFLKG

Ligand information

• Ligand ID: A1L2M
• InChI: InChI=1S/C25H28N8O/c1-16(19-9-6-17-4-2-3-5-20(17)14-19)27-22-15-21(31-10-12-32(13-11-31)24(26)34)28-25-29-23(18-7-8-18)30-33(22)25/h2-6,9,14-16,18,27H,7-8,10-13H2,1H3,(H2,26,34)/t16-/m1/s1
• InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
  OpenEye OEToolkits 2.0.7: C[C@H](c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
  CACTVS 3.385: C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
  CACTVS 3.385: C[C@@H](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
• Formula: C25 H28 N8 O
• Name: 4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
• PDB chain: 9ik1 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9ik1 Discovery of Triazolopyrimidine Derivatives as Selective P2X3 Receptor Antagonists Binding to an Unprecedented Allosteric Site as Evidenced by Cryo-Electron Microscopy.
• Resolution: 2.61 Å
• Binding residue (original residue number in PDB): Y37 S331 V334
• Binding residue (residue number reindexed from 1): Y29 S323 V326
• Annotation score: 1

External links

• PDB: RCSB:9ik1, PDBe:9ik1, PDBj:9ik1
• PDBsum: 9ik1
• PubMed: 39102524
• UniProt: P56373|P2RX3_HUMAN P2X purinoceptor 3 (Gene Name=P2RX3)