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Structure of PDB 8vqm Chain B Binding Site BS01

Receptor Information
>8vqm Chain B (length=171) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITN
KVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLV
LLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECME
SVRNGTYDYPKYSEESKLNRE
Ligand information
Ligand IDA1ADU
InChIInChI=1S/C23H27Cl2FN4O3S/c1-28(2)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1
InChIKeyOKUDLLICJLGJGV-ADTJAAABSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C)C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
CACTVS 3.385CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
ACDLabs 12.01O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
OpenEye OEToolkits 2.0.7CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F
FormulaC23 H27 Cl2 F N4 O3 S
Name(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
ChEMBL
DrugBank
ZINC
PDB chain8vqm Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vqm Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		G20 W21 T49
Binding residue
(residue number reindexed from 1)		G20 W21 T49
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8vqm, PDBe:8vqm, PDBj:8vqm
PDBsum8vqm
PubMed38753503
UniProtP03452|HEMA_I34A1 Hemagglutinin (Gene Name=HA)

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