Research workbench
EthR2 in complex with compound 1 (BDM14272)
Analyse EthR2 in complex with compound 1 (BDM14272) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6HRW
- Type
- protein
- Length
- 384 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.45
- Source
- Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
- Molecule
- Probable transcriptional regulatory protein
- UniProt
- O53623
- Ligands
- GNK
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · resolution 2.45 · 2 distinct chains · 83% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable transcriptional regulatory protein | protein | 191 | 84% helix, 0% strand | O53623 |
| B | Probable transcriptional regulatory protein | protein | 193 | 83% helix, 0% strand | O53623 |
Ligands and binding sites
- GNK · (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.83 | 0.95 | 38 | empty |
| 2 | 136 | 0.80 | 0.97 | 26 | GNK |
| 3 | 109 | 0.75 | 0.95 | 25 | empty |
| 4 | 72 | 0.34 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1474 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6HRW · ETHR2 in complex with compound 1 (BDM14272) · 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 6HRW · PDBe 6HRW · UniProt O53623
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.