Crystal structure of nika in complex with reduced fe-L2 (N-(2-hydroxy- 3-methoxybenzyl)-N'-(2-thiomethylbenzyl)- N,N'-ethylenediamine diacetic acid)

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 23% strand (DSSP).

Ligands and binding sites

• 9YH · 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid · ligand · 2 copies · chains A, B
• FE · Fe (III) ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · 4 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains A
• ACT · Acetate ion · additive · 10 copies · chains A, B
• GOL · Glycerol · additive · 8 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1642 Ų buried · 21 hydrogen bonds · protein-protein

Compared structures

• 5ON8 · Crystal structure of NikA in complex with reduced Fe-L2… · the same entry in another collection · chain A against A, TM-score 1.00
• P33590 · AlphaFold monomer V2.0 prediction for nickel-binding periplasmic protein (P33590) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P33590
• Elsewhere: RCSB PDB 5ON8 · PDBe 5ON8 · UniProt P33590