Research workbench
Structure of qacr multidrug transcriptional regulator bound to trivalent and bivalent diamidine drugs
Analyse Structure of qacr multidrug transcriptional regulator bound to trivalent and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2G0E
- Type
- protein
- Length
- 744 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator qacr
- UniProt
- P0A0N5
- Ligands
- CGQ, SO4
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Hth-type transcriptional regulator qacr | protein | 186 | 69% helix, 0% strand | P0A0N5 |
Ligands and binding sites
- CGQ · 3-[C-[N'-(3-carbamimidoyl-benzylidenium)-hydrazino]-[[aminomethylidene]aminium]-iminomethyl]-benzamidinium · ligand · chains D
- SO4 · Sulfate ion · ion · 21 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 480 | 0.84 | 0.90 | 34 | CGQ |
| 2 | 683 | 0.74 | 0.80 | 67 | SO4 |
| 3 | 116 | 0.64 | 0.88 | 27 | empty |
| 4 | 121 | 0.52 | 0.82 | 21 | empty |
| 5 | 153 | 0.48 | 0.77 | 23 | SO4 |
Interfaces
3 interfaces between chains.
- A–D · 1711 Ų buried · 10 hydrogen bonds · protein-protein
- B–E · 1619 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 434 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2G0E · Structure of QacR Multidrug Transcriptional Regulator Bound to Trivalent and Bivalent… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A0N5 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator qacr (P0A0N5) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P0A0N5
- Elsewhere: RCSB PDB 2G0E · PDBe 2G0E · UniProt P0A0N5
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