Crystal structure of COTB2 in complex with 2-fluoro-3,7,18- dolabellatriene

Structure

x-ray diffraction · 2 distinct chains · 76% helix, 1% strand (DSSP).

Ligands and binding sites

• PPV · Pyrophosphate · ligand · 2 copies · chains A, B
• EXW · 2-fluoro-3,7,18-dolabellatriene · ligand · 2 copies · chains A, B
• CCN · Acetonitrile · ligand · chains A
• MG · Magnesium ion · metal · 9 copies · chains A, B
• K · Potassium ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · 3 copies · chains A, B
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1569 Ų buried · 30 hydrogen bonds · protein-protein

Compared structures

• 6GGI · Crystal structure of CotB2 in complex with 2-fluoro-3,7,18-dolabellatriene · the same entry in another collection · chain A against A, TM-score 1.00
• C9K1X5 · AlphaFold monomer V2.0 prediction for cyclooctat-9-en-7-ol synthase (C9K1X5) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 C9K1X5
• Elsewhere: RCSB PDB 6GGI · PDBe 6GGI · UniProt C9K1X5