MolNFT v1 · #58028 · protein
Crystal structure of rolr (NCGL1110) complex with ligand resorcinol
3AQT · Bacterial regulatory proteins, tetr family: “Crystal structure of rolr (NCGL1110) complex with ligand resorcinol”. X-ray diffraction, 1 ligand (RCO), 1 pocket (best druggability 0.56). MolNFT v1 #58028 on GenesisL1: 3D structure…
- PDB
- 3AQT
- Type
- protein
- Length
- 391 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bacterial regulatory proteins, tetr family
- UniProt
- Q8NR95
- Ligands
- RCO
- Pockets
- 1 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bacterial regulatory proteins, tetr family | protein | 195 | 75% helix, 0% strand | Q8NR95 |
| B | Bacterial regulatory proteins, tetr family | protein | 196 | 76% helix, 0% strand | Q8NR95 |
Ligands and binding sites
- RCO · Resorcinol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 155 | 0.56 | 0.82 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1049 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3AQT · CRYSTAL STRUCTURE OF RolR (NCGL1110) complex WITH ligand RESORCINOL · 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 Q8NR95
- Elsewhere: RCSB PDB 3AQT · PDBe 3AQT · UniProt Q8NR95
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