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Crystal structure of the complex of dequalinium bound to QACR(E120Q), a mutant of a multidrug binding transcriptional repressor
Analyse Crystal structure of the complex of dequalinium bound to QACR(E120Q), a mutant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3BR2
- Type
- protein
- Length
- 734 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator qacr
- UniProt
- P0A0N3
- Ligands
- DEQ, SO4
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Hth-type transcriptional regulator qacr | protein | 177 | 72% helix, 0% strand | P0A0N3 |
| D | Hth-type transcriptional regulator qacr | protein | 184 | 80% helix, 0% strand | P0A0N3 |
| A | Hth-type transcriptional regulator qacr | protein | 186 | 80% helix, 0% strand | P0A0N3 |
| E | Hth-type transcriptional regulator qacr | protein | 187 | 75% helix, 0% strand | P0A0N3 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 653 | 0.84 | 0.88 | 49 | DEQ |
| 2 | 743 | 0.75 | 0.80 | 74 | SO4 |
| 3 | 100 | 0.56 | 0.85 | 20 | SO4 |
| 4 | 86 | 0.52 | 0.84 | 18 | empty |
| 5 | 172 | 0.49 | 0.77 | 25 | SO4 |
Interfaces
3 interfaces between chains.
- D–E · 1596 Ų buried · 8 hydrogen bonds · protein-protein
- B–A · 1442 Ų buried · 7 hydrogen bonds · protein-protein
- A–E · 430 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3BR2 · Crystal Structure of the Complex of Dequalinium Bound to QacR(E120Q), a Mutant of a… · the same entry in another collection · chain E against E, TM-score 1.00
- P0A0N3 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator qacr (P0A0N3) · a predicted model of the same protein · chain D against A, TM-score 0.97
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 P0A0N3
- Elsewhere: RCSB PDB 3BR2 · PDBe 3BR2 · UniProt P0A0N3
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