MolNFT v1 · #78365 · protein
Structure of reovirus attachment protein SIGMA1 in complex with alpha- 2,3-sialyllactose
3S6X · Outer capsid protein sigma-1: “Structure of reovirus attachment protein SIGMA1 in complex with alpha- 2,3-sialyllactose”. X-ray diffraction, 3 ligands (BGC, GAL, SIA), 6 pockets (best druggability 0.88). MolNFT v1 #78365 on…
- PDB
- 3S6X
- Type
- protein
- Length
- 876 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Outer capsid protein sigma-1
- UniProt
- P03528
- Ligands
- BGC, GAL, SIA
- Pockets
- 6 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 8% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Outer capsid protein sigma-1 | protein | 290 | 8% helix, 51% strand | P03528 |
| B | Outer capsid protein sigma-1 | protein | 295 | 8% helix, 52% strand | P03528 |
| C | Outer capsid protein sigma-1 | protein | 291 | 8% helix, 52% strand | P03528 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 3 copies · chains C
- GAL · beta-D-galactopyranose · sugar · 3 copies · chains C
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 467 | 0.88 | 0.95 | 40 | empty |
| 2 | 333 | 0.52 | 0.73 | 34 | empty |
| 3 | 52 | 0.42 | 0.83 | 19 | empty |
| 4 | 53 | 0.42 | 0.83 | 19 | empty |
| 5 | 51 | 0.41 | 0.83 | 17 | empty |
Interfaces
3 interfaces between chains.
- B–C · 4130 Ų buried · 71 hydrogen bonds · protein-protein
- A–C · 4044 Ų buried · 60 hydrogen bonds · protein-protein
- A–B · 4041 Ų buried · 60 hydrogen bonds · protein-protein
Compared structures
- 3S6X · Structure of reovirus attachment protein sigma1 in complex with alpha-2,3-sialyllactose · the same entry in another collection · chain C against C, 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 P03528
- Elsewhere: RCSB PDB 3S6X · PDBe 3S6X · UniProt P03528
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.