Xchem group deposition -- crystal structure of human ACVR1 in complex with FM010923A

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).

Ligands and binding sites

• LU8 · 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine · ligand · 4 copies · chains A, B
• XHD · 2-cyanoacetamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 5 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
• TLA · L(+)-tartaric acid · 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

1 interface between chains.

• A–B · 406 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5S7D · XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a · the same entry in another collection · chain A against A, TM-score 1.00
• Q04771 · AlphaFold monomer V2.0 prediction for activin receptor type-1 (Q04771) · 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 Q04771
• Elsewhere: RCSB PDB 5S7D · PDBe 5S7D · UniProt Q04771