MolNFT v1 · #51356 · protein
Crystal structure of the tetr-like transcriptional regulator lfrr from mycobacterium smegmatis in complex with proflavine
2V57 · Tetr family transcriptional repressor lfrr: “Crystal structure of the tetr-like transcriptional regulator lfrr from mycobacterium smegmatis in complex…”. X-ray diffraction, 2 ligands (PRL, SO4), 8 pockets (best druggability 0.78).…
- PDB
- 2V57
- Type
- protein
- Length
- 695 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetr family transcriptional repressor lfrr
- UniProt
- Q58L87
- Ligands
- PRL, SO4
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tetr family transcriptional repressor lfrr | protein | 171 | 70% helix, 0% strand | Q58L87 |
| B, D | Tetr family transcriptional repressor lfrr | protein | 176 | 70% helix, 0% strand | Q58L87 |
| C | Tetr family transcriptional repressor lfrr | protein | 172 | 71% helix, 0% strand | Q58L87 |
Ligands and binding sites
- PRL · Proflavin · ligand · 2 copies · chains A, C
- SO4 · Sulfate ion · ion · 6 copies · chains B, C, D, A
- IPA · Isopropyl alcohol · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 585 | 0.78 | 0.84 | 43 | PRL, IPA |
| 2 | 597 | 0.77 | 0.83 | 46 | PRL, IPA |
| 3 | 311 | 0.70 | 0.84 | 34 | empty |
| 4 | 308 | 0.70 | 0.84 | 33 | empty |
| 5 | 939 | 0.70 | 0.75 | 71 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2153 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 2123 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 328 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 10 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2V57 · Crystal structure of the TetR-like transcriptional regulator LfrR from Mycobacterium… · 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 Q58L87
- Elsewhere: RCSB PDB 2V57 · PDBe 2V57 · UniProt Q58L87
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