MolNFT v1 · #59206 · protein
Crystal structure of the complex of malachite green bound to QACR(E120Q), a mutant of a multidrug binding transcriptional repressor
3BR0 · Hth-type transcriptional regulator qacr: “Crystal structure of the complex of malachite green bound to QACR(E120Q), a mutant of a multidrug binding…”. X-ray diffraction, 2 ligands (MGR, SO4), 2 pockets (best druggability 0.83).…
- PDB
- 3BR0
- Type
- protein
- Length
- 370 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator qacr
- UniProt
- P0A0N3
- Ligands
- MGR, SO4
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Hth-type transcriptional regulator qacr | protein | 184 | 77% helix, 0% strand | P0A0N3 |
| A | Hth-type transcriptional regulator qacr | protein | 186 | 82% helix, 0% strand | P0A0N3 |
Ligands and binding sites
- MGR · Malachite green · ligand · chains B, A
- SO4 · Sulfate ion · ion · 12 copies · chains B, A
- IMD · Imidazole · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.83 | 0.91 | 45 | MGR, IMD |
| 2 | 197 | 0.56 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- B–A · 1728 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3BR0 · Crystal Structure of the Complex of Malachite Green Bound to QacR(E120Q), a Mutant of a… · the same entry in another collection · chain B against B, 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 B against A, TM-score 0.98
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 3BR0 · PDBe 3BR0 · UniProt P0A0N3
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