MolNFT v1 · #36175 · protein
Structure of the FAMILY43 beta-xylosidase E187G from geobacillus stearothermophilus in complex with xylobiose
2EXK · Beta-D-xylosidase: “Structure of the FAMILY43 beta-xylosidase E187G from geobacillus stearothermophilus in complex with xylobiose”. X-ray diffraction, 2 ligands (XYS, CA), 20 pockets (best druggability 0.82). MolNFT v1 #36175 on…
- PDB
- 2EXK
- Type
- protein
- Length
- 2,132 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-D-xylosidase
- EC
- 3.2.1.37
- UniProt
- Q68HB3
- Ligands
- XYS, CA
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-D-xylosidase (EC 3.2.1.37) | protein | 533 | 1% helix, 48% strand | Q68HB3 |
Ligands and binding sites
- XYS · alpha-D-xylopyranose · sugar · 8 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A, B, 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, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1076 | 0.82 | 0.83 | 98 | XYS |
| 2 | 1039 | 0.82 | 0.83 | 94 | XYS |
| 3 | 390 | 0.72 | 0.83 | 40 | empty |
| 4 | 386 | 0.70 | 0.82 | 38 | empty |
| 5 | 315 | 0.64 | 0.80 | 30 | empty |
Interfaces
4 interfaces between chains.
- B–C · 2168 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 2160 Ų buried · 40 hydrogen bonds · protein-protein
- B–D · 875 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 826 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 2EXK · Structure of the family43 beta-Xylosidase E187G from geobacillus stearothermophilus in… · 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 Q68HB3
- Elsewhere: RCSB PDB 2EXK · PDBe 2EXK · UniProt Q68HB3
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