MolNFT v1 · #11714 · protein
Crystal structure of the multidrug binding transcriptional repressor qacr bound to rhodamine 6G
1JUS · Hypothetical transcriptional regulator in qaca 5'REGION: “Crystal structure of the multidrug binding transcriptional repressor qacr bound to rhodamine 6G”. X-ray diffraction, 2 ligands (RHQ, SO4), 5 pockets (best druggability 0.85).…
- PDB
- 1JUS
- Type
- protein
- Length
- 744 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical transcriptional regulator in qaca 5'REGION
- UniProt
- P0A0N4
- Ligands
- RHQ, SO4
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, D, A, E | Hypothetical transcriptional regulator in qaca 5'REGION | protein | 186 | 74% helix, 0% strand | P0A0N4 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.85 | 0.88 | 61 | RHQ |
| 2 | 931 | 0.77 | 0.79 | 83 | SO4 |
| 3 | 345 | 0.74 | 0.85 | 49 | empty |
| 4 | 53 | 0.40 | 0.81 | 14 | empty |
| 5 | 60 | 0.36 | 0.78 | 15 | empty |
Interfaces
4 interfaces between chains.
- B–A · 1638 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 1562 Ų buried · 17 hydrogen bonds · protein-protein
- A–E · 443 Ų buried · 6 hydrogen bonds · protein-protein
- D–A · 12 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 1JUS · Crystal structure of the multidrug binding transcriptional repressor QacR bound to… · the same entry in another collection · chain B against B, TM-score 1.00
- P0A0N4 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator qacr (P0A0N4) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 P0A0N4
- Elsewhere: RCSB PDB 1JUS · PDBe 1JUS · UniProt P0A0N4
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