MolNFT v1 · #162031 · protein
Structure of beta-glucosidase a from paenibacillus polymyxa complexed with multivalent inhibitors.
6QWI: “Structure of beta-glucosidase a from paenibacillus polymyxa complexed with multivalent inhibitors.”. X-ray diffraction, 1 ligand (JJW), 4 pockets (best druggability 0.73). MolNFT v1 #162031 on GenesisL1: 3D structure, binding sites…
- PDB
- 6QWI
- Type
- protein
- Length
- 896 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-glucosidase a
- EC
- 3.2.1.21
- UniProt
- P22073
- Ligands
- JJW
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-glucosidase a (EC 3.2.1.21) | protein | 448 | 42% helix, 18% strand | P22073 |
Ligands and binding sites
- JJW · (2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1, 2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol · ligand · 2 copies · chains A, B
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 | 595 | 0.73 | 0.80 | 56 | JJW |
| 2 | 574 | 0.72 | 0.80 | 55 | JJW |
| 3 | 599 | 0.72 | 0.79 | 69 | empty |
| 4 | 92 | 0.38 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1292 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 6QWI · Structure of beta-glucosidase A from Paenibacillus polymyxa complexed with multivalent… · the same entry in another collection · chain A against A, TM-score 1.00
- P22073 · AlphaFold monomer V2.0 prediction for beta-glucosidase a (P22073) · a predicted model of the same protein · 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 P22073
- Elsewhere: RCSB PDB 6QWI · PDBe 6QWI · UniProt P22073
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