› 5vt1

X-ray diffraction
1.9Å resolution

Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor

Released:
DOI: 10.2210/pdb5vt1/pdb
PDB entry 5vt1 coloured by chain, front view.
PDB entry 5vt1 coloured by chain, side view.
PDB entry 5vt1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Asquith CRM, Godoi PH, Couñago RM, Laitinen T, Scott JW, Langendorf CG, Oakhill JS, Drewry DH, Zuercher WJ, Koutentis PA, Willson TM, Kalogirou AS
Molecules 23 (2018)
PMID: 29783765

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-188735 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Calcium/calmodulin-dependent protein kinase kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 291 amino acids
Theoretical weight: 33.13 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q96RR4 (Residues: 161-449; Coverage: 49%)
Gene names: CAMKK2, CAMKKB, KIAA0787
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand 9JS 1 x 9JS
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P61
Unit cell:
a: 100.454Å b: 100.454Å c: 69.674Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.162 0.161 0.185
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Molecular Mechanisms Underlying Ca2+/Calmodulin-Dependent Protein Kinase Kinase Signal Transduction.
Tokumitsu et al. (2022)
6 other articles

2 mentions without citation

1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Asquith et al. (2018)
1 more