Research workbench
EthR2 in complex with compound 5 (BDM71847)
Analyse EthR2 in complex with compound 5 (BDM71847) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6HS0
- Type
- protein
- Length
- 395 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.45
- Source
- Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
- Molecule
- Probable transcriptional regulatory protein
- UniProt
- O53623
- Ligands
- GNW
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · resolution 1.45 · 2 distinct chains · 84% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable transcriptional regulatory protein | protein | 194 | 84% helix, 0% strand | O53623 |
| B | Probable transcriptional regulatory protein | protein | 201 | 84% helix, 0% strand | O53623 |
Ligands and binding sites
- GNW · 1-[(3-chlorophenyl)methyl]piperazine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 331 | 0.86 | 0.95 | 46 | GNW |
| 2 | 168 | 0.82 | 0.97 | 33 | GNW |
| 3 | 81 | 0.34 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1339 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6HS0 · ETHR2 in complex with compound 5 (BDM71847) · 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 O53623
- Elsewhere: RCSB PDB 6HS0 · PDBe 6HS0 · UniProt O53623
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