Research workbench
Crystal structure of transcriptional regulator TM1030 with octanol
Analyse Crystal structure of transcriptional regulator TM1030 with octanol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4I76
- Type
- protein
- Length
- 398 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, tetr family
- UniProt
- Q9X0C0
- Ligands
- OC9
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 81% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, tetr family | protein | 198 | 82% helix, 1% strand | Q9X0C0 |
| B | Transcriptional regulator, tetr family | protein | 200 | 81% helix, 1% strand | Q9X0C0 |
Ligands and binding sites
- OC9 · Octan-1-ol · ligand · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 588 | 0.75 | 0.81 | 45 | empty |
| 2 | 641 | 0.74 | 0.80 | 37 | empty |
| 3 | 119 | 0.57 | 0.83 | 16 | empty |
| 4 | 137 | 0.56 | 0.81 | 15 | OC9 |
| 5 | 89 | 0.35 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 267 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 modified (engineered).
Compared structures
- 4I76 · Crystal structure of transcriptional regulator TM1030 with octanol · 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 Q9X0C0
- Elsewhere: RCSB PDB 4I76 · PDBe 4I76 · UniProt Q9X0C0
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