MolNFT v1 · #94777 · protein
Structure of rsl mutant W76A in complex with L-fucose
4I6S · Putative fucose-binding lectin protein: “Structure of rsl mutant W76A in complex with L-fucose”. X-ray diffraction, 2 ligands (FUC, FUL), 3 pockets (best druggability 0.75). MolNFT v1 #94777 on GenesisL1: 3D structure, binding sites…
- PDB
- 4I6S
- Type
- protein
- Length
- 266 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative fucose-binding lectin protein
- UniProt
- D8NA05
- Ligands
- FUC, FUL
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 67% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Putative fucose-binding lectin protein | protein | 88 | 0% helix, 67% strand | D8NA05 |
| B | Putative fucose-binding lectin protein | protein | 90 | 0% helix, 67% strand | D8NA05 |
Ligands and binding sites
- FUC · alpha-L-fucopyranose · sugar · 5 copies · chains A, B, C
- FUL · beta-L-fucopyranose · sugar · 4 copies · chains A, B, C
- PG4 · Tetraethylene glycol · additive · 2 copies · chains B, C
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 672 | 0.75 | 0.81 | 64 | empty |
| 2 | 84 | 0.33 | 0.74 | 23 | FUL |
| 3 | 60 | 0.30 | 0.74 | 13 | empty |
Interfaces
3 interfaces between chains.
- B–C · 782 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 769 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 581 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4I6S · Structure of RSL mutant W76A in complex with L-fucose · 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 D8NA05
- Elsewhere: RCSB PDB 4I6S · PDBe 4I6S · UniProt D8NA05
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