MolNFT v1 · #11711 · protein
Crystal structure of the multidrug binding transcriptional repressor qacr bound to malachite green
1JUP · Hypothetical transcriptional regulator in qaca 5'REGION: “Crystal structure of the multidrug binding transcriptional repressor qacr bound to malachite green”. X-ray diffraction, 2 ligands (MGR, SO4), 8 pockets (best druggability…
- PDB
- 1JUP
- 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
- MGR, SO4
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, D, A, E | Hypothetical transcriptional regulator in qaca 5'REGION | protein | 186 | 72% helix, 0% strand | P0A0N4 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 511 | 0.83 | 0.89 | 55 | MGR |
| 2 | 124 | 0.80 | 0.97 | 22 | empty |
| 3 | 123 | 0.75 | 0.94 | 22 | empty |
| 4 | 782 | 0.73 | 0.78 | 72 | SO4 |
| 5 | 113 | 0.57 | 0.84 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–A · 1649 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 1584 Ų buried · 10 hydrogen bonds · protein-protein
- A–E · 450 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1JUP · 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 1JUP · PDBe 1JUP · UniProt P0A0N4
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