Structure of PDB 8sd4 Chain B Binding Site BS01

Receptor Information

>8sd4 Chain B (length=171) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1)))

GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITN
KVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLV
LLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECME
SVRNGTYDYPKYSEESKLNRE

Ligand information

• Ligand ID: ZW4
• InChI: InChI=1S/C23H27Cl2FN4O3S/c1-28(2)12-16-13-30(14-16)34(26,32)27-18-10-19(24)22(20(25)11-18)23(31)29-8-9-33-21(15-29)17-6-4-3-5-7-17/h3-7,10-11,16,21H,8-9,12-15H2,1-2H3/t21-,34-/m1/s1
• InChIKey: CSVDOHTVDZZGEP-JTMIDMFHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(C)CC1CN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F
  CACTVS 3.385: CN(C)CC1CN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
  CACTVS 3.385: CN(C)CC1CN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
  ACDLabs 12.01: O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CC(CN(C)C)C2)cc1Cl
  OpenEye OEToolkits 2.0.7: CN(C)CC1CN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
• Formula: C23 H27 Cl2 F N4 O3 S
• Name: (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
• PDB chain: 8sd4 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sd4 Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
• Resolution: 3.11 Å
• Binding residue (original residue number in PDB): G20 W21 T49 I56
• Binding residue (residue number reindexed from 1): G20 W21 T49 I56
• Annotation score: 1

External links

• PDB: RCSB:8sd4, PDBe:8sd4, PDBj:8sd4
• PDBsum: 8sd4
• PubMed: 38753503
• UniProt: P03452|HEMA_I34A1 Hemagglutinin (Gene Name=HA)