MolNFT v1 · #163417 · protein
Structure of D80A-fructofuranosidase from xanthophyllomyces dendrorhous complexed with fructose and epigallocatechin gallate (egcg)
6S2G · Beta-fructofuranosidase: “Structure of D80A-fructofuranosidase from xanthophyllomyces dendrorhous complexed with fructose and…”. X-ray diffraction, 5 ligands (KDH, NAG, MAN), 12 pockets (best druggability 0.73). MolNFT v1 #163417 on…
- PDB
- 6S2G
- Type
- protein
- Length
- 1,248 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-fructofuranosidase
- UniProt
- J7HDY4
- Ligands
- KDH, NAG, MAN, BMA, FRU
- Pockets
- 12 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-fructofuranosidase | protein | 624 | 7% helix, 43% strand | J7HDY4 |
Ligands and binding sites
- KDH · (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate · ligand · 14 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 33 copies · chains A, B
- MAN · alpha-D-mannopyranose · sugar · 13 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 4 copies · chains A, B
- FRU · beta-D-fructofuranose · sugar · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 650 | 0.73 | 0.80 | 93 | KDH, EDO, NAG |
| 2 | 234 | 0.69 | 0.85 | 48 | KDH, EDO |
| 3 | 433 | 0.67 | 0.79 | 39 | FRU, KDH |
| 4 | 396 | 0.66 | 0.79 | 39 | FRU, KDH |
| 5 | 627 | 0.65 | 0.75 | 60 | empty |
Interfaces
1 interface between chains.
- A–B · 377 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 29 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 6S2G · Structure Of D80A-Fructofuranosidase From Xanthophyllomyces Dendrorhous Complexed 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
- Every structure of UniProt J7HDY4
- Elsewhere: RCSB PDB 6S2G · PDBe 6S2G · UniProt J7HDY4
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