› 7b9l

X-ray diffraction
1.7Å resolution

MEK1 in complex with compound 23

Released:
DOI: 10.2210/pdb7b9l/pdb
PDB entry 7b9l coloured by chain, front view.
PDB entry 7b9l coloured by chain, side view.
PDB entry 7b9l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Novel Allosteric MEK1 Binders.
Di Fruscia P, Edfeldt F, Shamovsky I, Collie GW, Aagaard A, Barlind L, Börjesson U, Hansson EL, Lewis RJ, Nilsson MK, Öster L, Pemberton J, Ripa L, Storer RI, Käck H
ACS Med Chem Lett 12 302-308 (2021)
PMID: 33603979

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-169744 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity mitogen-activated protein kinase kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 326 amino acids
Theoretical weight: 36.56 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q02750 (Residues: 37-263, 308-383; Coverage: 77%)
Gene names: MAP2K1, MEK1, PRKMK1
Sequence domains: Protein kinase domain

Ligands and Environments

5 bound ligands:
Ligand ANP 2 x ANP
Ligand T4N 2 x T4N
Ligand GOL 1 x GOL
Ligand SO4 1 x SO4
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX IV BEAMLINE BioMAX
Spacegroup: P212121
Unit cell:
a: 57.95Å b: 72.08Å c: 158.16Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.193 0.214
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?
Balboni et al. (2023)
1 more

1 mention without citation

Uncovering the effects and molecular mechanism of Astragalus membranaceus (Fisch.) Bunge and its bioactive ingredients formononetin and calycosin against colon cancer: An integrated approach based on network pharmacology analysis coupled with experimental validation and molecular docking.
Hu et al. (2023)