Phosphopantetheine adenylyltransferase (coad) in complex with (R)-3- ((7-(((S)-2-amino-2-(2-METHOXYPHENYL)ETHYL)AMINO)-5-methyl-[1,2, 4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)AMINO)-3-(3-chlorophenyl) propanenitrile

Structure

x-ray diffraction · 2 distinct chains · 49% helix, 18% strand (DSSP).

Ligands and binding sites

• F6D · (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl) ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 9 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B
• PG4 · Tetraethylene glycol · additive · chains 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 · 1105 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 6CKW · Phosphopantetheine adenylyltransferase (CoaD) in complex with… · 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 6CKW · PDBe 6CKW · UniProt P0A6I6