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Crystal structure of barley exohydrolaseI W434A mutant in complex with methyl 6-thio-beta-gentiobioside
Analyse Crystal structure of barley exohydrolaseI W434A mutant in complex with methyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6K6V
- Type
- protein
- Length
- 606 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.98
- Source
- Hordeum vulgare subsp. vulgare
- Molecule
- Beta-D-glucan glucohydrolase isoenzyme EXO1
- UniProt
- A0A287SCR5
- Ligands
- NAG, U1Y, BGC, SO4
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · resolution 1.98 · 1 distinct chain · 38% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-D-glucan glucohydrolase isoenzyme EXO1 | protein | 606 | 38% helix, 12% strand | A0A287SCR5 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- U1Y · methyl 6-thio-beta-D-glucopyranoside · sugar · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · chains A
- ACT · Acetate ion · additive · 9 copies · 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 | 123 | 0.53 | 0.82 | 21 | U1Y, BGC |
| 2 | 66 | 0.33 | 0.76 | 16 | empty |
Modifications
Observed in the structure: 2 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6K6V · Crystal structure of barley exohydrolasei W434A mutant in complex with methyl… · 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 A0A287SCR5
- Elsewhere: RCSB PDB 6K6V · PDBe 6K6V · UniProt A0A287SCR5
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