MolNFT v1 · #83946 · protein
Crystal structure of alpha-glucosidase mutant E271Q in complex with maltose
3WY4: “Crystal structure of alpha-glucosidase mutant E271Q in complex with maltose”. X-ray diffraction, 2 ligands (GLC, MG), 7 pockets (best druggability 0.74). MolNFT v1 #83946 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3WY4
- Type
- protein
- Length
- 956 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-glucosidase
- EC
- 3.2.1.20
- UniProt
- H3K096
- Ligands
- GLC, MG
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-glucosidase (EC 3.2.1.20) | protein | 535 | 28% helix, 19% strand | H3K096 |
| B | Alpha-glucosidase (EC 3.2.1.20) | protein | 421 | 29% helix, 23% strand | H3K096 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- MG · Magnesium ion · metal · chains A
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.74 | 0.85 | 54 | GLC, GOL |
| 2 | 595 | 0.68 | 0.77 | 71 | empty |
| 3 | 213 | 0.64 | 0.83 | 29 | empty |
| 4 | 236 | 0.59 | 0.79 | 29 | empty |
| 5 | 70 | 0.48 | 0.83 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 923 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3WY4 · Crystal structure of alpha-glucosidase mutant E271Q in complex with maltose · 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 H3K096
- Elsewhere: RCSB PDB 3WY4 · PDBe 3WY4 · UniProt H3K096
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