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MolNFT v1 · #49711 · protein

The X-ray structure of a complex of N-acetyl-4-guanidino-6- METHYL(PROPYL)CARBOXAMIDE-4,5-dihydro-2H-pyran-2-carboxylic acid and a drug resistant variant R292K of tern N9 influenza virus neuraminidase

2QWF: “The X-ray structure of a complex of N-acetyl-4-guanidino-6…”. X-ray diffraction, 5 ligands (G20, NAG, MAN), 1 pocket (best druggability 0.59). MolNFT v1 #49711 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
2QWF
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
G20, NAG, MAN, BMA, CA
Pockets
1 · best druggability 0.59

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 42% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ANeuraminidase (EC 3.2.1.18)protein3883% helix, 42% strandP03472

Ligands and binding sites

  • G20 · 5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2H-pyran-2-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
12650.590.7937G20

Modifications

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

Compared structures

  • 2QWF · The X-ray structure of a complex of N-acetyl-4-guanidino-6-METHYL(PROPYL)CARBOXAMIDE-4,5-d… · the same entry in another collection · chain A against A, TM-score 1.00

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