› 7ovj

X-ray diffraction
2.35Å resolution

Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine

Released:
DOI: 10.2210/pdb7ovj/pdb
PDB entry 7ovj coloured by chain, front view.
PDB entry 7ovj coloured by chain, side view.
PDB entry 7ovj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Gehrtz P, Marom S, Bührmann M, Hardick J, Kleinbölting S, Shraga A, Dubiella C, Gabizon R, Wiese JN, Müller MP, Cohen G, Babaev I, Shurrush K, Avram L, Resnick E, Barr H, Rauh D, London N
OpenAccess logo J Med Chem (2022)
PMID: 35912476

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: 36.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O14733 (Residues: 101-408; Coverage: 74%)
Gene names: JNKK2, MAP2K7, MEK7, MKK7, PRKMK7, SKK4
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand 24N 1 x 24N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 61.05Å b: 68.8Å c: 83.22Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.202 0.244
Expression system: Escherichia coli

Quick links

Citations

3 citation in other articles

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Boby et al. (2023)
2 more

1 mention without citation

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