MolNFT v1 · #155576 · protein
Crystal structure of barley exohydrolasei W434F mutant in complex with methyl 6-thio-beta-gentiobioside
6LBV · Beta-D-glucan exohydrolase isoenzyme exoi: “Crystal structure of barley exohydrolasei W434F mutant in complex with methyl 6-thio-beta-gentiobioside”. X-ray diffraction, 3 ligands (U1Y, BGC, SO4), 2 pockets (best druggability 0.57).…
- PDB
- 6LBV
- Type
- protein
- Length
- 603 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-D-glucan exohydrolase isoenzyme exoi
- UniProt
- Q9XEI3
- Ligands
- U1Y, BGC, SO4
- Pockets
- 2 · best druggability 0.57
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 | protein | 603 | 38% helix, 12% strand | Q9XEI3 |
Ligands and binding sites
- U1Y · methyl 6-thio-beta-D-glucopyranoside · ligand · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 6 copies · chains A
- 1PE · Pentaethylene glycol · additive · 3 copies · chains A
- ACT · Acetate ion · additive · 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 | 149 | 0.57 | 0.82 | 24 | U1Y, BGC |
| 2 | 69 | 0.35 | 0.77 | 17 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6LBV · Crystal structure of barley exohydrolaseI W434F 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 Q9XEI3
- Elsewhere: RCSB PDB 6LBV · PDBe 6LBV · UniProt Q9XEI3
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