MolNFT v1 · #26891 · protein
Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme EXO1 in complex with gluco-phenylimidazole
1X38 · Beta-D-glucan exohydrolase isoenzyme exoi: “Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme EXO1 in complex with gluco-phenylimidazole”. X-ray diffraction, 7 ligands (IDD, NAG, BMA), 2 pockets (best druggability…
- PDB
- 1X38
- Type
- protein
- Length
- 602 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-D-glucan exohydrolase isoenzyme exoi
- EC
- 3.2.1.58
- Ligands
- IDD, NAG, BMA, XYP, FUC, MAN, SO4
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-D-glucan exohydrolase isoenzyme exoi (EC 3.2.1.58) | protein | 602 | 38% helix, 12% strand | — |
Ligands and binding sites
- IDD · (5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A
- BMA · beta-D-mannopyranose · sugar · 3 copies
- XYP · beta-D-xylopyranose · sugar · 2 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies
- MAN · alpha-D-mannopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 92 | 0.51 | 0.83 | 21 | IDD, GOL |
| 2 | 72 | 0.34 | 0.76 | 19 | empty |
Modifications
Observed in the structure: 3 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 1X38 · crystal structure of barley beta-D-glucan glucohydrolase isoenzyme exo1 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
- Elsewhere: RCSB PDB 1X38 · PDBe 1X38
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