The tris-thiolate ZN(II)S3CL binding site engineered by D-cysteine ligands in de novo three-stranded coiled coil environment

Structure

x-ray diffraction · 1 distinct chain · 90% helix, 0% strand (DSSP).

Ligands and binding sites

• ACE · Acetyl group · ligand · 3 copies · chains A, B, C
• ZN · Zinc ion · metal · 6 copies · chains A, C, B
• NA · Sodium ion · metal · 2 copies · chains A, B, C
• CL · Chloride ion · ion · 2 copies · chains A, B, C
• NH2 · Amino group · ion · chains C
• 15P · Polyethylene glycol (N=34) · additive · 12 copies · chains A, C, B
• ACT · Acetate ion · additive · 2 copies · chains A, C, B

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

Interfaces

3 interfaces between chains.

• A–C · 624 Ų buried · 5 hydrogen bonds · protein-protein
• B–C · 606 Ų buried · 1 hydrogen bond · protein-protein
• A–B · 575 Ų buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 covalent, 3 d-amino (covalent ligand, D-amino acid).

Compared structures

• 5U9T · The Tris-thiolate Zn(II)S3Cl Binding Site Engineered by D-Cysteine Ligands in de Novo… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Elsewhere: RCSB PDB 5U9T · PDBe 5U9T