Research workbench
The structure of EANB/Y353A complex with ergothioneine
Analyse The structure of EANB/Y353A complex with ergothioneine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6KU1
- Type
- protein
- Length
- 852 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfurtransferase
- UniProt
- B3ECE3
- Ligands
- LW8, MG, CL
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfurtransferase | protein | 426 | 33% helix, 18% strand | B3ECE3 |
Ligands and binding sites
- LW8 · trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 4 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
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 80 | 0.71 | 0.95 | 22 | LW8 |
| 2 | 87 | 0.71 | 0.94 | 23 | LW8 |
| 3 | 175 | 0.52 | 0.78 | 23 | empty |
| 4 | 140 | 0.50 | 0.79 | 24 | empty |
| 5 | 130 | 0.46 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 58 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard, oxidation).
Compared structures
- 6KU1 · The structure of EanB/Y353A complex with ergothioneine · 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 B3ECE3
- Elsewhere: RCSB PDB 6KU1 · PDBe 6KU1 · UniProt B3ECE3
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