MolNFT v1 · #105831 · protein
Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP complexed with ferulic acid
4RGU · Repressor protein: “Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP complexed…”. X-ray diffraction, 3 ligands (FER, NA, CL), 5 pockets (best druggability 0.68). MolNFT v1 #105831…
- PDB
- 4RGU
- Type
- protein
- Length
- 285 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Repressor protein
- UniProt
- Q7X0D9
- Ligands
- FER, NA, CL
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Repressor protein | protein | 141 | 70% helix, 7% strand | Q7X0D9 |
| B | Repressor protein | protein | 144 | 67% helix, 7% strand | Q7X0D9 |
Ligands and binding sites
- FER · 3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 280 | 0.68 | 0.83 | 34 | FER, GOL |
| 2 | 253 | 0.67 | 0.83 | 32 | FER, GOL |
| 3 | 52 | 0.41 | 0.82 | 13 | GOL |
| 4 | 81 | 0.32 | 0.73 | 16 | empty |
| 5 | 60 | 0.30 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2961 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 4RGU · 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 4RGU · PDBe 4RGU · UniProt Q7X0D9
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