MolNFT v1 · #75793 · protein
Ethr from mycobacterium tuberculosis in complex with compound BDM33066
3Q0W · Hth-type transcriptional regulator ethr: “Ethr from mycobacterium tuberculosis in complex with compound BDM33066”. X-ray diffraction, 1 ligand (LL5), 1 pocket (best druggability 0.70). MolNFT v1 #75793 on GenesisL1: 3D structure…
- PDB
- 3Q0W
- Type
- protein
- Length
- 193 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator ethr
- UniProt
- P96222
- Ligands
- LL5
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional regulator ethr | protein | 193 | 79% helix, 0% strand | P96222 |
Ligands and binding sites
- LL5 · (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one · ligand · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.70 | 0.86 | 31 | LL5, GOL |
Compared structures
- 3Q0W · ETHR From mycobacterium tuberculosis in complex with compound BDM33066 · 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 3Q0W · PDBe 3Q0W · UniProt P96222
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