Structure of PDB 4cpz Chain B Binding Site BS02

Receptor Information

>4cpz Chain B (length=390) Species: 11520 (Influenza B virus)

EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNE
CKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAA
WSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQE
SACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEE
CTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTP
RPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMG
MGLYVKYDGDPWADSDALAFSGVMVSMKEPGWYSFGFEIKDKECDVPCIG
IEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL

Ligand information

• Ligand ID: ZMR
• InChI: InChI=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
• InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
• SMILES:
  CACTVS 3.385: CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
  ACDLabs 12.01: C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
  CACTVS 3.385: CC(=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 2.0.7: CC(=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
• Formula: C12 H20 N4 O7
• Name: ZANAMIVIR;
  4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
  4-guanidino-Neu5Ac2en;
  MODIFIED SIALIC ACID
• ChEMBL: CHEMBL222813
• DrugBank: DB00558
• ZINC: ZINC000003918138
• PDB chain: 4cpz Chain B Residue 1471

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cpz A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): R115 E116 D148 R149 W176 E225 A244 E274 R291 R373 Y408
• Binding residue (residue number reindexed from 1): R40 E41 D73 R74 W101 E150 A169 E199 R216 R298 Y333
• Annotation score: 1
• Binding affinity: MOAD: 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

External links

• PDB: RCSB:4cpz, PDBe:4cpz, PDBj:4cpz
• PDBsum: 4cpz
• PubMed: 24795482
• UniProt: U5XBU0