Research workbench
Crystal structure of tsar in complex with its effector P- toluenesulfonate
Analyse Crystal structure of tsar in complex with its effector P- toluenesulfonate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FXU
- Type
- protein
- Length
- 563 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysr type regulator of tsambcd
- UniProt
- P94678
- Ligands
- TSU, CL
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysr type regulator of tsambcd | protein | 296 | 46% helix, 22% strand | P94678 |
| B | Lysr type regulator of tsambcd | protein | 267 | 40% helix, 23% strand | P94678 |
Ligands and binding sites
- TSU · Para-toluene sulfonate · ligand · 11 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
- IMD · Imidazole · additive · chains A
- FMT · Formic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 156 | 0.72 | 0.90 | 32 | TSU, CL |
| 2 | 140 | 0.63 | 0.86 | 36 | TSU, GOL |
| 3 | 135 | 0.58 | 0.83 | 21 | empty |
| 4 | 116 | 0.44 | 0.78 | 23 | empty |
| 5 | 88 | 0.38 | 0.76 | 16 | TSU |
Interfaces
1 interface between chains.
- A–B · 1480 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3FXU · Crystal structure of TsaR in complex with its effector p-toluenesulfonate · the same entry in another collection · chain A against A, TM-score 1.00
- P94678 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator tsar (P94678) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P94678
- Elsewhere: RCSB PDB 3FXU · PDBe 3FXU · UniProt P94678
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