› 4obo

X-ray diffraction
2.1Å resolution

MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE

Released:
DOI: 10.2210/pdb4obo/pdb
PDB entry 4obo coloured by chain, front view.
PDB entry 4obo coloured by chain, side view.
PDB entry 4obo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of selective 4-Amino-pyridopyrimidine inhibitors of MAP4K4 using fragment-based lead identification and optimization.
Crawford TD, Ndubaku CO, Chen H, Boggs JW, Bravo BJ, Delatorre K, Giannetti AM, Gould SE, Harris SF, Magnuson SR, McNamara E, Murray LJ, Nonomiya J, Sambrone A, Schmidt S, Smyczek T, Stanley M, Vitorino P, Wang L, West K, Wu P, Ye W
J Med Chem 57 3484-93 (2014)
PMID: 24673130

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:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-132055 (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 MES 1 x MES
Ligand NA 2 x NA
Ligand 2QV 1 x 2QV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 80Å b: 81.651Å c: 93.296Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.209 0.235
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Structure-based molecular modeling in SAR analysis and lead optimization.
Temml et al. (2021)
2 more

8 mentions without citation

A D3R prospective evaluation of machine learning for protein-ligand scoring.
Sunseri et al. (2016)
7 more