› 5uor

X-ray diffraction
2.75Å resolution

Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure

Released:
DOI: 10.2210/pdb5uor/pdb
PDB entry 5uor coloured by chain, front view.
PDB entry 5uor coloured by chain, side view.
PDB entry 5uor coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
Lanier M, Pickens J, Bigi SV, Bradshaw-Pierce EL, Chambers A, Cheruvallath ZS, Cole D, Dougan DR, Ermolieff J, Gibson T, Halkowycz P, Hirokawa A, Ivetac A, Miura J, Nunez E, Sabat M, Tyhonas J, Wang H, Wang X, Swann S
ACS Med Chem Lett 8 316-320 (2017)
PMID: 28337323

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189242 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase 5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 270 amino acids
Theoretical weight: 30.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q99683 (Residues: 670-939; Coverage: 20%)
Gene names: ASK1, MAP3K5, MAPKKK5, MEKK5
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand SO4 2 x SO4
Ligand 8GV 2 x 8GV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P6522
Unit cell:
a: 78.485Å b: 78.485Å c: 431.659Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.205 0.202 0.267
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective.
Cavalluzzi et al. (2017)
2 more