› 8c7w

X-ray diffraction
2.26Å resolution

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304

Released:
DOI: 10.2210/pdb8c7w/pdb
PDB entry 8c7w coloured by chain, front view.
PDB entry 8c7w coloured by chain, side view.
PDB entry 8c7w coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Conformationally Constrained ALK2 Inhibitors.
González-Álvarez H, Ensan D, Xin T, Wong JF, Zepeda-Velázquez CA, Cros J, Sweeney MN, Hoffer L, Kiyota T, Wilson BJ, Aman A, Roberts O, Isaac MB, Bullock AN, Smil D, Al-Awar R
J Med Chem 67 4707-4725 (2024)
PMID: 38498998

Function and Biology Details

Reaction catalysed: 
ATP + [receptor-protein] = ADP + [receptor-protein] phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170070 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Activin receptor type-1 Chain: A
Molecule details ›
Chain: A
Length: 301 amino acids
Theoretical weight: 34.54 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q04771 (Residues: 201-499; Coverage: 61%)
Gene names: ACVR1, ACVRLK2
Sequence domains: Protein kinase domain

Ligands and Environments

3 bound ligands:
Ligand U0C 1 x U0C
Ligand SO4 7 x SO4
Ligand EDO 4 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P3221
Unit cell:
a: 66.054Å b: 66.054Å c: 145.926Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.209 0.207 0.239
Expression system: Spodoptera frugiperda

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