Structure of PDB 4wef Chain A Binding Site BS01

Receptor Information

>4wef Chain A (length=431) Species: 11216 (Human respirovirus 3)

ITHDVGIKPLNPDDFWRCTSGLPSLMKTPKIRLMPGPGLLAMPTTVDGCI
RTPSLVINDLIYAYTSNLITRGCQDIGKSYQVLQIGIITVNSDLVPDLNP
RISHTFNINDNRKSCSLALLNTDVYQLCSTPKVDERSDYASPGIEDIVLD
IVNYDGSISTTRFKNNNISFDQPYAALYPSVGPGIYYKGKIIFLGYGGLE
HPINENVICNTTGCPGKTQRDCNQASHSPWFSDRRMVNSIIVVDKGLNSI
PKLKVWTISMRQNYWGGEGRLLLLGNKIYIYTRSTSWHSKLQLGIIDITD
YSDIRIKWTWHNVLSRPGNNECPWGHSCPDGCITGVYTDAYPLNPTGSIV
SSVILDSQKSRVNPVITYSTATERVNELAILNRTLSAGYTTTSCITHYNK
GYCFHIVEINHKSLNTLQPMLFKTEIPKSCS

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 4wef Chain F Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wef Catalytic mechanism and novel receptor binding sites of human parainfluenza virus type 3 hemagglutinin-neuraminidase (hPIV3 HN)
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D188 L555
• Binding residue (residue number reindexed from 1): D47 L414
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004308 exo-alpha-sialidase activity
• GO:0046789 host cell surface receptor binding

Biological Process

• GO:0019058 viral life cycle

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:4wef, PDBe:4wef, PDBj:4wef
• PDBsum: 4wef
• PubMed: 26364554
• UniProt: Q6WJ03