MolNFT v1 · #37408 · protein
Structure of qacr multidrug transcriptional regulator bound to trivalent and bivalent diamidine drugs
2G0E · Hth-type transcriptional regulator qacr: “Structure of qacr multidrug transcriptional regulator bound to trivalent and bivalent diamidine drugs”. X-ray diffraction, 2 ligands (CGQ, SO4), 7 pockets (best druggability 0.84). MolNFT v1…
- 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
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.