MolNFT v2 · #24117 · protein
Crystal structure of Y100L mutant cyclodextrin glucanotransferase compexed with an acarbose
1UKT · Cyclomaltodextrin glucanotransferase: “Crystal structure of Y100L mutant cyclodextrin glucanotransferase compexed with an acarbose”. X-ray diffraction at 2.2, 5 ligands (ACI, GAL, GLC), 10 pockets (best druggability 0.73). MolNFT v2…
- PDB
- 1UKT
- Type
- protein
- Length
- 1,372 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.2
- Source
- Bacillus sp.
- Molecule
- Cyclomaltodextrin glucanotransferase
- EC
- 2.4.1.19
- UniProt
- P05618
- Ligands
- ACI, GAL, GLC, GLD, CA
- Pockets
- 10 · best druggability 0.73
Structure
x-ray diffraction · resolution 2.2 · 1 distinct chain · 22% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cyclomaltodextrin glucanotransferase (EC 2.4.1.19) | protein | 686 | 22% helix, 30% strand | P05618 |
Ligands and binding sites
- ACI · 6-amino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol · ligand · 2 copies · chains A, B
- GAL · beta-D-galactopyranose · sugar · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A, B
- GLD · 4,6-dideoxy-alpha-D-xylo-hexopyranose · sugar · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.73 | 0.83 | 57 | empty |
| 2 | 401 | 0.72 | 0.83 | 61 | empty |
| 3 | 746 | 0.68 | 0.76 | 90 | empty |
| 4 | 438 | 0.68 | 0.79 | 37 | GLC, GLD, ACI |
| 5 | 427 | 0.67 | 0.79 | 36 | GAL, GLC, GLD, ACI |
Interfaces
1 interface between chains.
- A–B · 701 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1UKT · Crystal structure of Y100L mutant cyclodextrin glucanotransferase compexed with an… · the same entry in another collection · chain A against A, TM-score 1.00
- P05618 · AlphaFold monomer V2.0 prediction for cyclomaltodextrin glucanotransferase (P05618) · 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 P05618
- Elsewhere: RCSB PDB 1UKT · PDBe 1UKT · UniProt P05618
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