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MolNFT v1 · #49716 · protein

The X-ray structure of a complex of 5-N-acetyl-5-amino-3-(1- ethylpropoxy)-1-cyclohexene-1-carboxylic acid (GS4071) and wildtype tern N9 influenza virus neuraminidase

2QWK: “The X-ray structure of a complex of 5-N-acetyl-5-amino-3-(1- ethylpropoxy)-1-cyclohexene-1-carboxylic acid…”. X-ray diffraction, 5 ligands (G39, NAG, MAN), 1 pocket (best druggability 0.60). MolNFT v1 #49716 on GenesisL1: 3D…

PDB
2QWK
Type
protein
Length
388 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Neuraminidase
EC
3.2.1.18
UniProt
P03472
Ligands
G39, NAG, MAN, BMA, CA
Pockets
1 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 40% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ANeuraminidase (EC 3.2.1.18)protein3883% helix, 40% strandP03472

Ligands and binding sites

  • G39 · (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy) cyclohex-1-ene-1-carboxylic acid · ligand · chains A
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
  • MAN · alpha-D-mannopyranose · sugar · 4 copies
  • BMA · beta-D-mannopyranose · sugar
  • CA · Calcium ion · metal · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12690.600.7942G39

Modifications

Observed in the structure: 9 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

  • 2QWK · The X-ray structure of a complex of 5-N-acetyl-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1… · the same entry in another collection · chain A against A, TM-score 1.00

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