Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol- 1-YL)ISOCHROMAN-1-one

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 18% strand (DSSP).

Ligands and binding sites

• POP · Pyrophosphate 2- · ligand · chains A
• CW4 · (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one · ligand · chains B
• K · Potassium ion · metal · chains B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
• TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1111 Ų buried · 16 hydrogen bonds · protein-protein

Compared structures

• 6B7F · Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A6I6 · AlphaFold monomer V2.0 prediction for phosphopantetheine adenylyltransferase (P0A6I6) · a predicted model of the same protein · chain B 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 P0A6I6
• Elsewhere: RCSB PDB 6B7F · PDBe 6B7F · UniProt P0A6I6