MolNFT v1 · #145030 · protein
Crystal structure of qscr bound to C12-homoserine lactone
6CC0 · Luxr family transcriptional regulator: “Crystal structure of qscr bound to C12-homoserine lactone”. X-ray diffraction, 1 ligand (EWM), 9 pockets (best druggability 0.81). MolNFT v1 #145030 on GenesisL1: 3D structure, binding sites…
- PDB
- 6CC0
- Type
- protein
- Length
- 467 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Luxr family transcriptional regulator
- UniProt
- Q9RMS5
- Ligands
- EWM
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Luxr family transcriptional regulator | protein | 234 | 57% helix, 14% strand | Q9RMS5 |
| B | Luxr family transcriptional regulator | protein | 233 | 56% helix, 14% strand | Q9RMS5 |
Ligands and binding sites
- EWM · N-[(3S)-2-oxooxolan-3-yl]dodecanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.81 | 0.97 | 31 | EWM |
| 2 | 197 | 0.80 | 0.95 | 30 | empty |
| 3 | 156 | 0.78 | 0.95 | 32 | EWM |
| 4 | 271 | 0.72 | 0.86 | 42 | empty |
| 5 | 55 | 0.46 | 0.84 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1711 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6CC0 · Crystal structure of QscR bound to C12-homoserine lactone · 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 Q9RMS5
- Elsewhere: RCSB PDB 6CC0 · PDBe 6CC0 · UniProt Q9RMS5
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