MolNFT v1 · #35319 · protein
Crystal structure of basic winged bean lectin in complex with a blood group trisaccharide
2E7T · Basic agglutinin: “Crystal structure of basic winged bean lectin in complex with a blood group trisaccharide”. X-ray diffraction, 8 ligands (NAG, FUC, GLC), 5 pockets (best druggability 0.77). MolNFT v1 #35319 on GenesisL1: 3D…
- PDB
- 2E7T
- Type
- protein
- Length
- 947 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Basic agglutinin
- UniProt
- O24313
- Ligands
- NAG, FUC, GLC, GAL, A2G, BMA, MN, CA
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 4% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Basic agglutinin | protein | 236 | 4% helix, 45% strand | O24313 |
| B, C, D | Basic agglutinin | protein | 237 | 4% helix, 45% strand | O24313 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B, C, D
- FUC · alpha-L-fucopyranose · sugar · 7 copies
- GLC · alpha-D-glucopyranose · sugar · 3 copies · chains A, B, C
- GAL · beta-D-galactopyranose · sugar · 3 copies · chains A, B, C
- A2G · 2-acetamido-2-deoxy-alpha-D-galactopyranose · sugar · 3 copies · chains A, B, C
- BMA · beta-D-mannopyranose · sugar
- MN · Manganese (II) ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 819 | 0.77 | 0.81 | 91 | empty |
| 2 | 72 | 0.32 | 0.75 | 16 | empty |
| 3 | 63 | 0.32 | 0.76 | 17 | A2G |
| 4 | 66 | 0.30 | 0.74 | 14 | empty |
| 5 | 67 | 0.30 | 0.74 | 15 | empty |
Interfaces
5 interfaces between chains.
- A–B · 834 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 829 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 293 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 275 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 33 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 glycan (N-glycosylation).
Compared structures
- 2E7T · Crystal structure of basic winged bean lectin in complex with a blood group trisaccharide · the same entry in another collection · chain A against A, TM-score 1.00
- O24313 · AlphaFold monomer V2.0 prediction for basic agglutinin (O24313) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O24313
- Elsewhere: RCSB PDB 2E7T · PDBe 2E7T · UniProt O24313
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