Structure of PDB 8sd2 Chain B Binding Site BS01

Receptor Information

>8sd2 Chain B (length=171) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1)))

GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITN
KVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLV
LLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECME
SVRNGTYDYPKYSEESKLNRE

Ligand information

• Ligand ID: FIE
• InChI: InChI=1S/C24H22ClFN4O3S/c25-21-13-19(28-34(26,32)30-14-18-7-4-10-27-22(18)15-30)8-9-20(21)24(31)29-11-12-33-23(16-29)17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16H2/t23-,34-/m1/s1
• InChIKey: PGHSSRGHLFIKLE-GRMGDBHTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)N=[S@@](=O)(N4Cc5cccnc5C4)F
  CACTVS 3.385: F[S](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3)N4Cc5cccnc5C4
  CACTVS 3.385: F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4
  ACDLabs 12.01: O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2Cc3cccnc3C2)cc1Cl
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)N=S(=O)(N4Cc5cccnc5C4)F
• Formula: C24 H22 Cl F N4 O3 S
• Name: (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
• PDB chain: 8sd2 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sd2 Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): G20 W21 I45 T49 V52 I56
• Binding residue (residue number reindexed from 1): G20 W21 I45 T49 V52 I56
• Annotation score: 1

External links

• PDB: RCSB:8sd2, PDBe:8sd2, PDBj:8sd2
• PDBsum: 8sd2
• PubMed: 38753503
• UniProt: P03452|HEMA_I34A1 Hemagglutinin (Gene Name=HA)