MolNFT v1 · #62651 · protein
Crystal structure of a bacterial arylsulfate sulfotransferase
3ELQ: “Crystal structure of a bacterial arylsulfate sulfotransferase”. X-ray diffraction, 2 ligands (SO4, CL), 12 pockets (best druggability 0.71). MolNFT v1 #62651 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3ELQ
- Type
- protein
- Length
- 1,130 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
- SO4, CL
- Pockets
- 12 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylsulfate sulfotransferase (EC 2.8.2.22) | protein | 564 | 7% helix, 40% strand | B3HTA9 |
| B | Arylsulfate sulfotransferase (EC 2.8.2.22) | protein | 566 | 6% helix, 40% strand | B3HTA9 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.71 | 0.75 | 114 | empty |
| 2 | 395 | 0.63 | 0.78 | 50 | SO4 |
| 3 | 418 | 0.63 | 0.77 | 47 | SO4 |
| 4 | 230 | 0.62 | 0.81 | 20 | empty |
| 5 | 221 | 0.61 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1788 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3ELQ · Crystal structure of a bacterial arylsulfate sulfotransferase · 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 3ELQ · PDBe 3ELQ · UniProt B3HTA9
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