Structure of transcriptional regulatory repressor protein - ethr from mycobacterium tuberculosis in complex with compound GSK2032710A at 2.28A resolution

Structure

x-ray diffraction · 4 distinct chains · 73% helix, 0% strand (DSSP).

Ligands and binding sites

• HYV · [4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3, 4-thiadiazol-2-yl)piperidin-4-yl]methanone · ligand · 2 copies · chains B, C
• EDO · 1,2-ethanediol · additive · 4 copies · chains A, B, C, D

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.

Interfaces

3 interfaces between chains.

• A–B · 1373 Ų buried · 10 hydrogen bonds · protein-protein
• C–D · 1367 Ų buried · 11 hydrogen bonds · protein-protein
• A–C · 436 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 5MYM · Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium… · the same entry in another collection · chain D against D, TM-score 1.00
• P9WMC1 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator ethr (P9WMC1) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P9WMC1
• Elsewhere: RCSB PDB 5MYM · PDBe 5MYM · UniProt P9WMC1