MolNFT v1 · #98599 · protein
Crystal structure of PAGLUC131A with cellotriose
4LE4 · Beta-glucanase: “Crystal structure of PAGLUC131A with cellotriose”. X-ray diffraction, 1 ligand (BGC), 8 pockets (best druggability 0.70). MolNFT v1 #98599 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4LE4
- Type
- protein
- Length
- 982 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-glucanase
- UniProt
- J7K096
- Ligands
- BGC
- Pockets
- 8 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 5% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-glucanase | protein | 248 | 6% helix, 43% strand | J7K096 |
| B | Beta-glucanase | protein | 245 | 5% helix, 43% strand | J7K096 |
| C | Beta-glucanase | protein | 242 | 5% helix, 44% strand | J7K096 |
| D | Beta-glucanase | protein | 247 | 5% helix, 42% strand | J7K096 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 3 copies · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 336 | 0.70 | 0.84 | 37 | empty |
| 2 | 378 | 0.57 | 0.75 | 33 | empty |
| 3 | 148 | 0.52 | 0.80 | 33 | empty |
| 4 | 85 | 0.50 | 0.84 | 19 | empty |
| 5 | 119 | 0.46 | 0.79 | 24 | empty |
Interfaces
3 interfaces between chains.
- A–B · 785 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 346 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 110 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4LE4 · Crystal structure of PaGluc131A with cellotriose · 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 J7K096
- Elsewhere: RCSB PDB 4LE4 · PDBe 4LE4 · UniProt J7K096
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