Cardiac muscle myosin S1 fragment in the pre-powerstroke state co- crystallized with the activator omecamtiv mecarbil

Structure

x-ray diffraction · 4 distinct chains · 51% helix, 14% strand (DSSP).

Ligands and binding sites

• ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
• 2OW · Methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl) carbamoyl]amino}benzyl)piperazine-1-carboxylate · ligand · 2 copies · chains A, B
• TCE · 3,3',3''-phosphanetriyltripropanoic acid · ligand · chains B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• VO4 · Vanadate ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · 25 copies · chains A, B, H

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

Pockets

20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• A–H · 1885 Ų buried · 28 hydrogen bonds · protein-protein
• B–G · 1836 Ų buried · 25 hydrogen bonds · protein-protein
• A–B · 1491 Ų buried · 8 hydrogen bonds · protein-protein
• B–H · 29 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (methylation).

Compared structures

• 5N69 · Cardiac muscle myosin S1 fragment in the pre-powerstroke state co-crystallized with the… · the same entry in another collection · chain H against H, TM-score 1.00
• P85100 · AlphaFold monomer V2.0 prediction for myosin light chain 3 (P85100) · a predicted model of the same protein · chain G against A, TM-score 0.98
• Q9BE39 · AlphaFold monomer V2.0 prediction for myosin-7 (Q9BE39) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 Q9BE39
• Every structure of UniProt P85100
• Elsewhere: RCSB PDB 5N69 · PDBe 5N69 · UniProt Q9BE39 · UniProt P85100