Structure of PDB 3k39 Chain E Binding Site BS02

Receptor Information
>3k39 Chain E (length=389) Species: 343983 (Influenza B virus (B/Perth/211/2001)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKEC
KHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAW
SGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQES
ACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEEC
TCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPR
PDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGM
GLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGI
EMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
Ligand information
Ligand IDBCZ
InChIInChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
InChIKeyXRQDFNLINLXZLB-CKIKVBCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=N)N)NC(=O)C
CACTVS 3.341CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CC)C(C1C(CC(C1O)C(=O)O)NC(=N)N)NC(=O)C
ACDLabs 10.04O=C(O)C1CC(NC(=[N@H])N)C(C(NC(=O)C)C(CC)CC)C1O
CACTVS 3.341CCC(CC)[CH](NC(C)=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=O
FormulaC15 H28 N4 O4
Name3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID;
BCX-1812
ChEMBLCHEMBL139367
DrugBankDB06614
ZINCZINC000003981610
PDB chain3k39 Chain E Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k39 Structural and Functional Basis of Resistance to Neuraminidase Inhibitors of Influenza B Viruses.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		R116 E117 D149 R223 E226 E275 R292 R374 Y409
Binding residue
(residue number reindexed from 1)		R39 E40 D72 R146 E149 E198 R215 R297 Y332
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D149 E276 R292 R374 Y409
Catalytic site (residue number reindexed from 1) D72 E199 R215 R297 Y332
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3k39, PDBe:3k39, PDBj:3k39
PDBsum3k39
PubMed20695427
UniProtQ3S340

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