› 4idv

X-ray diffraction
2.9Å resolution

Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)

Released:
DOI: 10.2210/pdb4idv/pdb
PDB entry 4idv coloured by chain, front view.
PDB entry 4idv coloured by chain, side view.
PDB entry 4idv coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Inhibiting NF-κB-inducing kinase (NIK): discovery, structure-based design, synthesis, structure-activity relationship, and co-crystal structures.
Li K, McGee LR, Fisher B, Sudom A, Liu J, Rubenstein SM, Anwer MK, Cushing TD, Shin Y, Ayres M, Lee F, Eksterowicz J, Faulder P, Waszkowycz B, Plotnikova O, Farrelly E, Xiao SH, Chen G, Wang Z
Bioorg Med Chem Lett 23 1238-44 (2013)
PMID: 23374866

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-189222 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase 14 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 356 amino acids
Theoretical weight: 39.15 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q99558 (Residues: 330-680; Coverage: 37%)
Gene names: MAP3K14, NIK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 13V 4 x 13V
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 45.378Å b: 146.014Å c: 254.701Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.203 0.269
Expression system: Not provided

Quick links

Citations

6 review citations

Mechanisms and consequences of constitutive NF-κB activation in B-cell lymphoid malignancies.
Nagel et al. (2014)
5 more

10 mentions without citation

Pharmacological inhibition of NF-κB-inducing kinase (NIK) with small molecules for the treatment of human diseases.
Cheng et al. (2021)
9 more