MolNFT v2 · #98851 · protein
The crystal structure of R60L mutant of the histidine kinase (KinB) sensor domain from Pseudomonas aeruginosa PA01
4LLE · Probable two-component sensor: “The crystal structure of R60L mutant of the histidine kinase (KinB) sensor domain from Pseudomonas aeruginosa…”. X-ray diffraction at 1.68, 4 pockets (best druggability 0.86). MolNFT v2 #98851 on…
- PDB
- 4LLE
- Type
- protein
- Length
- 466 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.68
- Source
- Pseudomonas aeruginosa
- Molecule
- Probable two-component sensor
- UniProt
- Q9HT87
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · resolution 1.68 · 4 distinct chains · 87% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable two-component sensor | protein | 116 | 87% helix, 0% strand | Q9HT87 |
| B | Probable two-component sensor | protein | 119 | 85% helix, 0% strand | Q9HT87 |
| C | Probable two-component sensor | protein | 114 | 87% helix, 0% strand | Q9HT87 |
| D | Probable two-component sensor | protein | 117 | 89% helix, 0% strand | Q9HT87 |
Ligands and binding sites
- GOL · Glycerol · additive · 4 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1035 | 0.86 | 0.87 | 100 | GOL |
| 2 | 118 | 0.80 | 0.98 | 21 | GOL |
| 3 | 104 | 0.77 | 0.97 | 21 | GOL |
| 4 | 59 | 0.37 | 0.79 | 12 | empty |
Interfaces
5 interfaces between chains.
- C–D · 2191 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 2132 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 825 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 419 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 45 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 4LLE · The crystal structure of R60L mutant of the histidine kinase (kinb) sensor domain from… · 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 Q9HT87
- Elsewhere: RCSB PDB 4LLE · PDBe 4LLE · UniProt Q9HT87
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