Research workbench
Ethr from mycobacterium tuberculosis in complex with compound BDM31369
Analyse Ethr from mycobacterium tuberculosis in complex with compound BDM31369 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3Q0V
- Type
- protein
- Length
- 382 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator ethr
- UniProt
- P96222
- Ligands
- LL4
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional regulator ethr | protein | 188 | 79% helix, 0% strand | P96222 |
| B | Hth-type transcriptional regulator ethr | protein | 194 | 78% helix, 0% strand | P96222 |
Ligands and binding sites
- LL4 · 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 150 | 0.72 | 0.90 | 21 | LL4 |
| 2 | 199 | 0.71 | 0.87 | 31 | LL4 |
| 3 | 611 | 0.69 | 0.78 | 51 | empty |
Interfaces
1 interface between chains.
- A–B · 1479 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3Q0V · ETHR From mycobacterium tuberculosis in complex with compound bdm31369 · 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 P96222
- Elsewhere: RCSB PDB 3Q0V · PDBe 3Q0V · UniProt P96222
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