Research workbench
Crystal structure of putative marr family transcriptional regulator hcar from acinetobacter sp. ADP complexed with ferulic acid
Analyse Crystal structure of putative marr family transcriptional regulator hcar from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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