MolNFT v1 · #20785 · protein
Crystal structure of the multidrug binding protein qacr bound to the diamidine hexamidine
1RPW · Transcriptional regulator qacr: “Crystal structure of the multidrug binding protein qacr bound to the diamidine hexamidine”. X-ray diffraction, 2 ligands (DID, SO4), 9 pockets (best druggability 0.84). MolNFT v1 #20785 on GenesisL1…
- PDB
- 1RPW
- Type
- protein
- Length
- 744 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator qacr
- UniProt
- P0A0N4
- Ligands
- DID, SO4
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Transcriptional regulator qacr | protein | 186 | 70% helix, 0% strand | P0A0N4 |
Ligands and binding sites
- DID · 4,4'[1,6-hexanediylbis(oxy)]bisbenzenecarboximidamide · ligand · chains A, B
- SO4 · Sulfate ion · ion · 20 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 505 | 0.84 | 0.90 | 42 | DID |
| 2 | 643 | 0.75 | 0.81 | 63 | SO4 |
| 3 | 128 | 0.70 | 0.91 | 31 | empty |
| 4 | 54 | 0.66 | 0.95 | 19 | empty |
| 5 | 197 | 0.52 | 0.77 | 24 | SO4 |
Interfaces
3 interfaces between chains.
- A–B · 1689 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1621 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 446 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1RPW · Crystal Structure Of The Multidrug Binding Protein Qacr Bound To The Diamidine Hexamidine · the same entry in another collection · chain A against A, 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 A 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 P0A0N4
- Elsewhere: RCSB PDB 1RPW · PDBe 1RPW · UniProt P0A0N4
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.