Structure of PDB 8t5w Chain A Binding Site BS04

Receptor Information
>8t5w Chain A (length=177) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMY
SDFRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIG
VTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARI
KTRLFTIRQEMASRSLWDSFRQSERGE
Ligand information
Ligand IDE4Z
InChIInChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1
InChIKeyFIDLLEYNNRGVFR-CTNGQTDRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
CACTVS 3.385OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
CACTVS 3.385OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46
FormulaC24 H19 F2 N3 O4 S
NameBaloxavir acid
ChEMBLCHEMBL4297215
DrugBankDB15675
ZINC
PDB chain8t5w Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8t5w Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N10 M12 I13 E43 F46 D50
Binding residue
(residue number reindexed from 1)		N12 M14 I15 E45 F48 D52
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
External links