MolNFT v1 · #105834 · protein
Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP complexed with 3,4-dihydroxy bezoic acid
4RGX · Repressor protein: “Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP complexed…”. X-ray diffraction, 2 ligands (DHB, CL), 2 pockets (best druggability 0.65). MolNFT v1 #105834 on…
- PDB
- 4RGX
- 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
- DHB, CL
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Repressor protein | protein | 139 | 67% helix, 7% strand | Q7X0D9 |
| B | Repressor protein | protein | 134 | 71% helix, 3% strand | Q7X0D9 |
Ligands and binding sites
- DHB · 3,4-dihydroxybenzoic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
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 | 206 | 0.65 | 0.84 | 34 | DHB |
| 2 | 208 | 0.62 | 0.82 | 31 | DHB |
Interfaces
1 interface between chains.
- A–B · 2952 Ų buried · 31 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 4RGX · 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 4RGX · PDBe 4RGX · UniProt Q7X0D9
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