Structure of PDB 4h53 Chain A Binding Site BS05

Receptor Information

>4h53 Chain A (length=388) Species: 382827 (Influenza A virus (A/RI/5+/1957(H2N2)))

VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQ
FALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSS
SCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECV
CINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCY
PRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDS
SSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIG
GWSTPNSKSQVNRQVIVDNNNWSGDSGIFSVEGKSCINRCFYVELIRGRP
QETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI

Ligand information

• Ligand ID: SLB
• InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
• InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
  ACDLabs 10.04: O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
• Formula: C11 H19 N O9
• Name: N-acetyl-beta-neuraminic acid;
  N-acetylneuraminic acid;
  sialic acid;
  O-sialic acid;
  5-N-ACETYL-BETA-D-NEURAMINIC ACID;
  BETA-SIALIC ACID
• ChEMBL: CHEMBL165084
• DrugBank: DB04265
• ZINC: ZINC000003793840
• PDB chain: 4h53 Chain A Residue 512

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h53 Influenza neuraminidase operates via a nucleophilic mechanism and can be targeted by covalent inhibitors
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R118 E119 D151 R152 W178 R224 A246 E276 E277 R292 R371
• Binding residue (residue number reindexed from 1): R37 E38 D70 R71 W97 R143 A165 E195 E196 R211 R290
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E277 R292 R371 D406
• Catalytic site (residue number reindexed from 1): D70 E196 R211 R290 D325
• 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
• GO:0046761 viral budding from plasma membrane

Cellular Component

• GO:0016020 membrane
• GO:0033644 host cell membrane
• GO:0055036 virion membrane

External links

• PDB: RCSB:4h53, PDBe:4h53, PDBj:4h53
• PDBsum: 4h53
• PubMed: 23422659
• UniProt: Q194T1