› 4u45

X-ray diffraction
2.58Å resolution

MAP4K4 in complex with inhibitor (compound 25)

Released:
DOI: 10.2210/pdb4u45/pdb
PDB entry 4u45 coloured by chain, front view.
PDB entry 4u45 coloured by chain, side view.
PDB entry 4u45 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Wang L, Stanley M, Boggs JW, Crawford TD, Bravo BJ, Giannetti AM, Harris SF, Magnuson SR, Nonomiya J, Schmidt S, Wu P, Ye W, Gould SE, Murray LJ, Ndubaku CO, Chen H
Bioorg Med Chem Lett 24 4546-4552 (2014)
PMID: 25139565

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

Assemblies composition:
homo dimer (preferred)
monomeric
Assembly name:
PDBe Complex ID:
PDB-CPX-132056 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase kinase 4 Chains: A, B
Molecule details ›
Chains: A, B
Length: 332 amino acids
Theoretical weight: 37.87 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O95819 (Residues: 2-328; Coverage: 26%)
Gene names: HGK, KIAA0687, MAP4K4, NIK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand MG 2 x MG
Ligand 3DC 1 x 3DC
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 79.915Å b: 89.018Å c: 91.396Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.244
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds.
Lazzara et al. (2020)
1 more

2 mentions without citation

Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension.
Marcotte et al. (2017)
1 more