Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 25% strand (DSSP).

Ligands and binding sites

• E26 · (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 7 copies · chains A

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 907 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 6I1S · Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
• P62942 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP1A (P62942) · a predicted model of the same protein · chain B against A, TM-score 0.97
• Q04771 · AlphaFold monomer V2.0 prediction for activin receptor type-1 (Q04771) · 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 Q04771
• Every structure of UniProt P62942
• Elsewhere: RCSB PDB 6I1S · PDBe 6I1S · UniProt Q04771 · UniProt P62942