Structural insights into the potency of SK/IK channel positive modulators

Structure

x-ray diffraction · 2 distinct chains · 64% helix, 6% strand (DSSP).

Ligands and binding sites

• AJY · (3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one · ligand · chains B, R
• CA · Calcium ion · metal · 2 copies · chains R
• SO4 · Sulfate ion · ion · 4 copies · chains B
• GOL · Glycerol · additive · 2 copies · chains R

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.

Interfaces

1 interface between chains.

• B–R · 1386 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 5WBX · Structural insights into the potency of SK/IK channel positive modulators · the same entry in another collection · chain B against B, TM-score 1.00
• Q9H2S1 · AlphaFold monomer V2.0 prediction for small conductance calcium- activated potassium… · a predicted model of the same protein · chain B against A, TM-score 0.65
• P0DP23 · AlphaFold monomer V2.0 prediction for calmodulin-1 (P0DP23) · a predicted model of the same protein · chain R against A, TM-score 0.51

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 Q9H2S1
• Every structure of UniProt P0DP23
• Elsewhere: RCSB PDB 5WBX · PDBe 5WBX · UniProt Q9H2S1 · UniProt P0DP23