Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7- oxo-4,7-dihydro-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)AMINO) propanenitrile

Structure

x-ray diffraction · 2 distinct chains · 47% helix, 18% strand (DSSP).

Ligands and binding sites

• EXJ · (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl) amino]propanenitrile · ligand · 2 copies · chains A, B
• ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains A, B

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 · 1234 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 6CCK · 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 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 P0A6I6
• Elsewhere: RCSB PDB 6CCK · PDBe 6CCK · UniProt P0A6I6