MolNFT v1 · #37504 · protein
Crystal structure of the sulfolobus solfataricus alpha-glucosidase mala in complex with beta-octyl-glucopyranoside
2G3N: “Crystal structure of the sulfolobus solfataricus alpha-glucosidase mala in complex with…”. X-ray diffraction, 20 pockets (best druggability 0.83). MolNFT v1 #37504 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2G3N
- Type
- protein
- Length
- 4,146 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-glucosidase
- EC
- 3.2.1.20
- UniProt
- O59645
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Alpha-glucosidase (EC 3.2.1.20) | protein | 691 | 24% helix, 31% strand | O59645 |
Ligands and binding sites
- BOG · octyl beta-D-glucopyranoside · additive · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 471 | 0.83 | 0.90 | 65 | empty |
| 2 | 658 | 0.83 | 0.87 | 82 | empty |
| 3 | 455 | 0.83 | 0.90 | 67 | empty |
| 4 | 475 | 0.83 | 0.90 | 68 | empty |
| 5 | 580 | 0.82 | 0.88 | 75 | empty |
Interfaces
12 interfaces between chains.
- D–E · 1580 Ų buried · 23 hydrogen bonds · protein-protein
- D–F · 1567 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 1562 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 1560 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 1535 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 2G3N · Crystal structure of the Sulfolobus solfataricus alpha-glucosidase MalA in complex with… · 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 O59645
- Elsewhere: RCSB PDB 2G3N · PDBe 2G3N · UniProt O59645
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