Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from burkholderia pseudomallei with fol fragment 717, IMIDAZO[2,,1-B][1,3]THIAZOL-6-ylmethanol

Structure

x-ray diffraction · 3 distinct chains · 35% helix, 32% strand (DSSP).

Ligands and binding sites

• 717 · imidazo[2,1-b][1,3]thiazol-6-ylmethanol · ligand · 3 copies · chains A, B, C
• ZN · Zinc ion · metal · 3 copies · chains A, B, C
• K · Potassium ion · metal · chains B, C
• CL · Chloride ion · ion · chains A
• ACT · Acetate ion · additive · chains A, C

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

3 interfaces between chains.

• B–C · 1154 Ų buried · 24 hydrogen bonds · protein-protein
• A–B · 1131 Ų buried · 22 hydrogen bonds · protein-protein
• A–C · 1109 Ų buried · 21 hydrogen bonds · protein-protein

Compared structures

• 3IKF · Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from… · the same entry in another collection · chain A against A, TM-score 1.00
• Q63T71 · AlphaFold monomer V2.0 prediction for 2-C-methyl-D-erythritol 2,4-cyclodiphosphate… · a predicted model of the same protein · chain C against A, TM-score 0.99

Analyse

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• Every structure of UniProt Q63T71
• Elsewhere: RCSB PDB 3IKF · PDBe 3IKF · UniProt Q63T71