Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form

Structure

solution nmr · 1 distinct chain · 70% helix, 4% strand (DSSP).

Ligands and binding sites

• HCS · 2-amino-4-mercapto-butyric acid · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · 4 copies · chains A, B

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1504 Ų buried · 6 hydrogen bonds · protein-protein

Modifications

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

Compared structures

• 2LP2 · Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with… · the same entry in another collection · chain A against A, TM-score 1.00
• P23297 · AlphaFold monomer V2.0 prediction for protein S100-A1 (P23297) · a predicted model of the same protein · chain B against A, TM-score 0.88

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 P23297
• Elsewhere: RCSB PDB 2LP2 · PDBe 2LP2 · UniProt P23297