MolNFT v1 · #94714 · protein
Bel beta-trefoil complex with T-antigen disaccharide
4I4X: “Bel beta-trefoil complex with T-antigen disaccharide”. X-ray diffraction, 2 ligands (A2G, GAL), 4 pockets (best druggability 0.78). MolNFT v1 #94714 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4I4X
- Type
- protein
- Length
- 584 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bel beta-trefoil
- Ligands
- A2G, GAL
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Bel beta-trefoil | protein | 146 | 8% helix, 38% strand | — |
Ligands and binding sites
- A2G · 2-acetamido-2-deoxy-alpha-D-galactopyranose · sugar · 7 copies · chains A, D, B, C
- GAL · beta-D-galactopyranose · sugar · 7 copies · chains A, B, C, D
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 | 156 | 0.78 | 0.95 | 34 | empty |
| 2 | 145 | 0.75 | 0.93 | 35 | empty |
| 3 | 918 | 0.71 | 0.76 | 101 | empty |
| 4 | 59 | 0.36 | 0.78 | 14 | A2G |
Interfaces
4 interfaces between chains.
- C–D · 840 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 802 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 320 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 264 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4I4X · BEL beta-trefoil complex with T-Antigen disaccharide · 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
- Elsewhere: RCSB PDB 4I4X · PDBe 4I4X
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