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Crystal structure of the gracilariopsis lemaneiformis alpha-1,4- glucan lyase with acarbose
Analyse Crystal structure of the gracilariopsis lemaneiformis alpha-1,4- glucan lyase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2X2I
- Type
- protein
- Length
- 4,100 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-1,4-glucan lyase isozyme 1
- EC
- 4.2.2.13
- UniProt
- Q9STC1
- Ligands
- AC1, BGC, GLC
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Alpha-1,4-glucan lyase isozyme 1 (EC 4.2.2.13) | protein | 1025 | 19% helix, 29% strand | Q9STC1 |
Ligands and binding sites
- AC1 · 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose · ligand · 8 copies · chains A, B, C, D
- BGC · beta-D-glucopyranose · sugar · 8 copies · chains A, B, C, D
- GLC · alpha-D-glucopyranose · sugar · 8 copies · chains A, B, C, D
- GOL · Glycerol · additive · 7 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 78 | 0.74 | 0.97 | 29 | empty |
| 2 | 75 | 0.74 | 0.98 | 25 | empty |
| 3 | 65 | 0.72 | 0.98 | 17 | empty |
| 4 | 60 | 0.71 | 0.98 | 19 | empty |
| 5 | 61 | 0.70 | 0.97 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 801 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 146 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 61 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (oxidation).
Compared structures
- 2X2I · Crystal structure of the Gracilariopsis lemaneiformis alpha-1,4- glucan lyase with… · the same entry in another collection · chain C against C, 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 Q9STC1
- Elsewhere: RCSB PDB 2X2I · PDBe 2X2I · UniProt Q9STC1
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