Research workbench
Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with oseltamivir
Analyse Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with oseltamivir in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3TI6
- Type
- protein
- Length
- 774 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuraminidase
- UniProt
- C3W5S3
- Ligands
- G39, NAG, BMA, MAN, CA
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 3% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Neuraminidase | protein | 387 | 3% helix, 46% strand | C3W5S3 |
Ligands and binding sites
- G39 · (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy) cyclohex-1-ene-1-carboxylic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar
- MAN · alpha-D-mannopyranose · sugar
- CA · Calcium ion · metal · 5 copies · chains A, B
- ACT · Acetate ion · additive · 7 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 305 | 0.63 | 0.80 | 50 | G39, GOL |
| 2 | 301 | 0.63 | 0.80 | 44 | G39, GOL |
| 3 | 181 | 0.59 | 0.81 | 21 | ACT |
| 4 | 51 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1594 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 5 glycan (disulfide, N-glycosylation).
Compared structures
- 3TI6 · Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with oseltamivir · 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 C3W5S3
- Elsewhere: RCSB PDB 3TI6 · PDBe 3TI6 · UniProt C3W5S3
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