Crystal structure of mycobacterium tuberculosis kstr in complex with 3-oxo-4-cholesten-26-oyl-CoA

Structure

x-ray diffraction · 2 distinct chains · 82% helix, 0% strand (DSSP).

Ligands and binding sites

• 55X · S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12 -dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta [a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name) · ligand · 2 copies · chains A, B
• PGE · Triethylene glycol · additive · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1194 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

• 5CW8 · Crystal structure of Mycobacterium tuberculosis KstR in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P96856 · AlphaFold monomer V2.0 prediction for hth-type transcriptional repressor kstr (P96856) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P96856
• Elsewhere: RCSB PDB 5CW8 · PDBe 5CW8 · UniProt P96856