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Crystal structure of a bacterial arylsulfate sulfotransferase catalytic intermediate with 4-methylumbelliferone bound in the active site
Analyse Crystal structure of a bacterial arylsulfate sulfotransferase catalytic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ETS
- Type
- protein
- Length
- 1,127 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylsulfate sulfotransferase
- EC
- 2.8.2.22
- UniProt
- B3HTA9
- Ligands
- 4MU, SO4
- Pockets
- 11 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylsulfate sulfotransferase (EC 2.8.2.22) | protein | 563 | 6% helix, 40% strand | B3HTA9 |
| B | Arylsulfate sulfotransferase (EC 2.8.2.22) | protein | 564 | 7% helix, 41% strand | B3HTA9 |
Ligands and binding sites
- 4MU · 7-hydroxy-4-methyl-2H-chromen-2-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.71 | 0.75 | 112 | empty |
| 2 | 478 | 0.65 | 0.77 | 47 | 4MU |
| 3 | 221 | 0.63 | 0.82 | 21 | empty |
| 4 | 453 | 0.63 | 0.77 | 45 | 4MU |
| 5 | 222 | 0.62 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1796 Ų buried · 34 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 3ETS · Crystal structure of a bacterial arylsulfate sulfotransferase catalytic intermediate 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 B3HTA9
- Elsewhere: RCSB PDB 3ETS · PDBe 3ETS · UniProt B3HTA9
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