Fluorine labeled ipns S55C in complex with fe and acv under anaerobic conditions.

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).

Ligands and binding sites

• W6X · 1,1,1-tris(fluoranyl)propan-2-one · ligand · chains A
• W6Z · 1,1,1-tris(fluoranyl)propane-2,2-diol · ligand · chains A
• ACV · L-D-(A-aminoadipoyl)-L-cysteinyl-D-valine · ligand · chains A
• FE · Fe (III) ion · metal · chains A
• SO4 · Sulfate ion · ion · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 6ZAM · Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. · the same entry in another collection · chain A against A, TM-score 1.00
• P05326 · AlphaFold monomer V2.0 prediction for isopenicillin N synthase (P05326) · 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 P05326
• Elsewhere: RCSB PDB 6ZAM · PDBe 6ZAM · UniProt P05326