MolNFT v1 · #97874 · protein
Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)- 4-(acetylamino)-3-amino-5-(pentan-3-YLOXY)CYCLOHEX-1-ene-1-carboxylic acid
4KS1: “Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)…”. X-ray diffraction, 3 ligands (2H8, NAG, CA), 2 pockets (best druggability 0.64). MolNFT v1 #97874 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4KS1
- Type
- protein
- Length
- 389 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuraminidase
- UniProt
- Q0A480
- Ligands
- 2H8, NAG, CA
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neuraminidase | protein | 389 | 4% helix, 47% strand | Q0A480 |
Ligands and binding sites
- 2H8 · (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.64 | 0.82 | 39 | 2H8 |
| 2 | 71 | 0.30 | 0.74 | 18 | empty |
Modifications
Observed in the structure: 8 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 4KS1 · Influenza neuraminidase in complex with antiviral compound… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q0A480
- Elsewhere: RCSB PDB 4KS1 · PDBe 4KS1 · UniProt Q0A480
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