Crystal structure of PBP1A in complex with compound 17 ((4Z,8S,11E, 14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3- dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11- triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid)

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 24% strand (DSSP).

Ligands and binding sites

• 2U4 · (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid · ligand · 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, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 4OON · Crystal structure of PBP1a in complex with compound 17… · the same entry in another collection · chain A against A, TM-score 1.00
• Q07806 · AlphaFold monomer V2.0 prediction for penicillin-binding protein 1A (Q07806) · 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 Q07806
• Elsewhere: RCSB PDB 4OON · PDBe 4OON · UniProt Q07806