Structure of PDB 8vqq Chain B Binding Site BS01

Receptor Information

>8vqq Chain B (length=171) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1)))

GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITN
KVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLV
LLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECME
SVRNGTYDYPKYSEESKLNRE

Ligand information

• Ligand ID: A1ADC
• InChI: InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22+,33+/m0/s1
• InChIKey: BERGFUUTFFRLQM-ADUORFRMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F
  OpenEye OEToolkits 2.0.7: CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)(=O)F
  CACTVS 3.385: CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
  CACTVS 3.385: CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
  ACDLabs 12.01: O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
• Formula: C23 H28 Cl F N4 O3 S
• Name: [2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
• PDB chain: 8vqq Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8vqq Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): G20 W21 T49
• Binding residue (residue number reindexed from 1): G20 W21 T49
• Annotation score: 1

External links

• PDB: RCSB:8vqq, PDBe:8vqq, PDBj:8vqq
• PDBsum: 8vqq
• PubMed: 38753503
• UniProt: P03452|HEMA_I34A1 Hemagglutinin (Gene Name=HA)