MolNFT v1 · #128774 · protein
Crystal structure of TXGH116 (beta-glucosidase from thermoanaerobacterium xylolyticum) in complex with unreacted beta cyclophellitol cyclosulfate probe ME711
5O0S · Glucosylceramidase: “Crystal structure of TXGH116 (beta-glucosidase from thermoanaerobacterium xylolyticum) in complex with…”. X-ray diffraction, 2 ligands (9FQ, CA), 5 pockets (best druggability 0.55). MolNFT v1 #128774 on…
- PDB
- 5O0S
- Type
- protein
- Length
- 768 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucosylceramidase
- EC
- 3.2.1.45
- UniProt
- F6BL85
- Ligands
- 9FQ, CA
- Pockets
- 5 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucosylceramidase (EC 3.2.1.45) | protein | 768 | 30% helix, 22% strand | F6BL85 |
Ligands and binding sites
- 9FQ · (3~{A}~{S},4~{R},5~{S},6~{R},7~{R},7~{A}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{A},4,5,6,7, 7~{A}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol · ligand · chains A
- CA · Calcium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 9 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.55 | 0.81 | 25 | 9FQ |
| 2 | 100 | 0.43 | 0.78 | 20 | empty |
| 3 | 74 | 0.37 | 0.77 | 14 | empty |
| 4 | 62 | 0.32 | 0.76 | 18 | empty |
| 5 | 55 | 0.27 | 0.74 | 21 | empty |
Compared structures
- 5O0S · Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) 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 F6BL85
- Elsewhere: RCSB PDB 5O0S · PDBe 5O0S · UniProt F6BL85
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