› 6ib0

X-ray diffraction
2.6Å resolution

The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a

Released:
DOI: 10.2210/pdb6ib0/pdb
PDB entry 6ib0 coloured by chain, front view.
PDB entry 6ib0 coloured by chain, side view.
PDB entry 6ib0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
Wolle P, Hardick J, Cronin SJF, Engel J, Baumann M, Lategahn J, Penninger JM, Rauh D
J Med Chem 62 2843-2848 (2019)
PMID: 30768270

Function and Biology Details

Reaction catalysed: 
ATP + L-seryl/L-threonyl/L-tyrosyl-[protein] = ADP + O-phospho-L-seryl/O-phospho-L-threonyl/O-phospho-L-tyrosyl-[protein]
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127070 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity mitogen-activated protein kinase kinase 7 Chain: A
Molecule details ›
Chain: A
Length: 318 amino acids
Theoretical weight: 36.15 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O14733 (Residues: 101-408; Coverage: 74%)
  • Best match: O14733-2 (Residues: 150-451)
Gene names: JNKK2, MAP2K7, MEK7, MKK7, PRKMK7, SKK4
Sequence domains: Protein kinase domain
Structure domains: Transferase(Phosphotransferase) domain 1

Ligands and Environments

2 bound ligands:
Ligand H8Z 1 x H8Z
Ligand PG4 1 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 59.4Å b: 66Å c: 86.4Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.23 0.227 0.271
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Recent developments in anticancer kinase inhibitors based on the pyrazolo[3,4-d]pyrimidine scaffold.
Baillache et al. (2020)
2 more

1 mention without citation

Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Gehrtz et al. (2022)