MolNFT v1 · #149715 · protein
Flavonoid-responsive regulator frra in complex with genistein
6G8G · TETR/ACRR family transcriptional regulator: “Flavonoid-responsive regulator frra in complex with genistein”. X-ray diffraction, 1 ligand (GEN), 7 pockets (best druggability 0.84). MolNFT v1 #149715 on GenesisL1: 3D structure…
- PDB
- 6G8G
- Type
- protein
- Length
- 779 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TETR/ACRR family transcriptional regulator
- UniProt
- A0A2A6N3G4
- Ligands
- GEN
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | TETR/ACRR family transcriptional regulator | protein | 195 | 73% helix, 0% strand | A0A2A6N3G4 |
| B | TETR/ACRR family transcriptional regulator | protein | 194 | 75% helix, 0% strand | A0A2A6N3G4 |
Ligands and binding sites
- GEN · Genistein · ligand · 2 copies · chains A, B, C, D
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 7 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 657 | 0.84 | 0.88 | 68 | GEN |
| 2 | 659 | 0.84 | 0.88 | 70 | GEN, NHE |
| 3 | 550 | 0.68 | 0.78 | 49 | NHE |
| 4 | 93 | 0.51 | 0.83 | 25 | empty |
| 5 | 164 | 0.50 | 0.78 | 24 | NHE |
Interfaces
4 interfaces between chains.
- C–D · 1556 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1495 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 262 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 248 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 6G8G · Flavonoid-responsive Regulator FrrA in complex with Genistein · 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 A0A2A6N3G4
- Elsewhere: RCSB PDB 6G8G · PDBe 6G8G · UniProt A0A2A6N3G4
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