MolNFT v1 · #105828 · protein
Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP
4RGR · Repressor protein: “Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP”. X-ray diffraction, 2 ligands (HC4, SO4), 3 pockets (best druggability 0.67). MolNFT v1 #105828 on GenesisL1…
- PDB
- 4RGR
- Type
- protein
- Length
- 273 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Repressor protein
- UniProt
- Q7X0D9
- Ligands
- HC4, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Repressor protein | protein | 140 | 69% helix, 7% strand | Q7X0D9 |
| B | Repressor protein | protein | 133 | 71% helix, 3% strand | Q7X0D9 |
Ligands and binding sites
- HC4 · 4'-hydroxycinnamic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 178 | 0.67 | 0.86 | 29 | HC4 |
| 2 | 233 | 0.64 | 0.82 | 32 | HC4 |
| 3 | 52 | 0.38 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 3012 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 4RGR · Crystal Structure of Putative MarR Family Transcriptional Regulator HcaR from… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q7X0D9
- Elsewhere: RCSB PDB 4RGR · PDBe 4RGR · UniProt Q7X0D9
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