Structure of PDB 4wa5 Chain A Binding Site BS01

Receptor Information

>4wa5 Chain A (length=388) Species: 1136533 (Influenza A virus (A/harbor seal/Massachusetts/1/2011(H3N8)))

QFMQNTEALCDVKGFAPFSKDNGIRIGSRGHVFVIREPFVSCSPTECRTF
FLTQGSLLNDKHSNGTEKDRSPYRTLMSVEIGQSPNVYQARFEAVAWSAT
ACHDGKKWMTIGVTGPDAKAVAVVHYGGIPTDVINSWAGDILRTQESSCT
CILGECYWVMTDGPANRQAQYRAFKAKQGKIIGQVEISFNGGHIEECSCY
PNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGLSSDTPRGEDSQ
FTGSCTSPVGNQGYGVKGFGFRQGNDVWMGRTISRTSRSGFEILKVRNGW
VQTSKEQIKRQVVVDNLNRSGYSGSFTLPVELTKRDCLVPCFWVEMIRGK
PAEKTIWTSSSSIVMCGVDHEVADWSWHDGAILPFDID

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: 4wa5 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wa5 Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): R116 E117 R150 W177 R223 E226 E275 R291 R368 Y402
• Binding residue (residue number reindexed from 1): R36 E37 R70 W97 R143 E146 E195 R211 R288 Y322
• Annotation score: 1
• Binding affinity: MOAD: ic50=1.29nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D149 E276 R291 R368 Y402
• Catalytic site (residue number reindexed from 1): D69 E196 R211 R288 Y322
• 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

External links

• PDB: RCSB:4wa5, PDBe:4wa5, PDBj:4wa5
• PDBsum: 4wa5
• PubMed: 25540377
• UniProt: I6NW33