Structure of PDB 4cpz Chain A Binding Site BS02

Receptor Information
>4cpz Chain A (length=390) Species: 11520 (Influenza B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNE
CKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAA
WSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQE
SACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEE
CTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTP
RPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMG
MGLYVKYDGDPWADSDALAFSGVMVSMKEPGWYSFGFEIKDKECDVPCIG
IEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
Ligand information
Ligand IDZMR
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 12.01C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
FormulaC12 H20 N4 O7
NameZANAMIVIR;
4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-guanidino-Neu5Ac2en;
MODIFIED SIALIC ACID
ChEMBLCHEMBL222813
DrugBankDB00558
ZINCZINC000003918138
PDB chain4cpz Chain A Residue 1471 [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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PDB4cpz A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R115 E116 D148 R149 W176 E225 E274 E275 R291 N293 R373 Y408
Binding residue
(residue number reindexed from 1)		R40 E41 D73 R74 W101 E150 E199 E200 R216 N218 R298 Y333
Annotation score1
Binding affinityMOAD: Ki=20.85nM
PDBbind-CN: -logKd/Ki=7.68,Ki=20.85nM
Enzymatic activity
Catalytic site (original residue number in PDB) D148 E275 R291 R373 Y408
Catalytic site (residue number reindexed from 1) D73 E200 R216 R298 Y333
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0033644 host cell membrane
GO:0044423 virion component
GO:0055036 virion membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cpz, PDBe:4cpz, PDBj:4cpz
PDBsum4cpz
PubMed24795482
UniProtU5XBU0

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