Research workbench
Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site
Analyse Novel aromatic inhibitors of influenza virus neuraminidase make selective… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1B9S
- Type
- protein
- Length
- 390 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (neuraminidase)
- EC
- 3.2.1.18
- UniProt
- P03474
- Ligands
- FDI, NAG, CA
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 2% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (neuraminidase) (EC 3.2.1.18) | protein | 390 | 2% helix, 46% strand | P03474 |
Ligands and binding sites
- FDI · 4-(N-acetylamino)-3-[N-(2-ethylbutanoylamino)]benzoic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CA · Calcium ion · metal · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.78 | 0.97 | 28 | empty |
| 2 | 159 | 0.53 | 0.80 | 29 | FDI |
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1B9S · Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions… · 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 P03474
- Elsewhere: RCSB PDB 1B9S · PDBe 1B9S · UniProt P03474
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