A4V mutant of human SOD1 with ebselen derivative 6

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 41% strand (DSSP).

Ligands and binding sites

• LQN · 2-selanyl-~{N}-[3-[4-(trifluoromethyl) phenyl]phenyl]benzamide · ligand · 6 copies · chains A, B, E, F, J, I
• ZN · Zinc ion · metal · 7 copies · chains A, B, E, F, I, J
• NA · Sodium ion · metal · 6 copies · chains E, J
• SO4 · Sulfate ion · ion · 26 copies · chains A, E, B, F, I, J
• CL · Chloride ion · ion · 9 copies · chains A, E, J
• DMS · Dimethyl sulfoxide · additive · 4 copies · chains B, E, F
• GOL · Glycerol · additive · chains A

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 766 Ų buried · 4 hydrogen bonds · protein-protein
• E–F · 765 Ų buried · 5 hydrogen bonds · protein-protein
• I–J · 752 Ų buried · 4 hydrogen bonds · protein-protein
• A–E · 348 Ų buried · 6 hydrogen bonds · protein-protein
• E–J · 295 Ų buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 covalent, 6 disulfide (covalent ligand, disulfide).

Compared structures

• 6SPK · A4V mutant of human SOD1 with ebselen derivative 6 · 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
• Every structure of UniProt P00441
• Elsewhere: RCSB PDB 6SPK · PDBe 6SPK · UniProt P00441