Structure of PDB 8sd2 Chain A Binding Site BS01

Receptor Information
>8sd2 Chain A (length=322) 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]
DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPL
QLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEE
LREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWL
TEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSV
VTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAP
MYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIG
ECPKYVRSAKLRMVTGLRNIPS
Ligand information
Ligand IDFIE
InChIInChI=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
InChIKeyPGHSSRGHLFIKLE-GRMGDBHTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)N=[S@@](=O)(N4Cc5cccnc5C4)F
CACTVS 3.385F[S](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3)N4Cc5cccnc5C4
CACTVS 3.385F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4
ACDLabs 12.01O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2Cc3cccnc3C2)cc1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)N=S(=O)(N4Cc5cccnc5C4)F
FormulaC24 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
ChEMBL
DrugBank
ZINC
PDB chain8sd2 Chain B Residue 201 [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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PDB8sd2 Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		H38 S291 T318
Binding residue
(residue number reindexed from 1)		H28 S288 T315
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8sd2, PDBe:8sd2, PDBj:8sd2
PDBsum8sd2
PubMed38753503
UniProtP03452|HEMA_I34A1 Hemagglutinin (Gene Name=HA)

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