› 5xyx

X-ray diffraction
2.61Å resolution

The structure of p38 alpha in complex with a triazol inhibitor

Released:
DOI: 10.2210/pdb5xyx/pdb
PDB entry 5xyx coloured by chain, front view.
PDB entry 5xyx coloured by chain, side view.
PDB entry 5xyx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
Wang Y, Sun Y, Cao R, Liu D, Xie Y, Li L, Qi X, Huang N
J Med Chem 60 8552-8564 (2017)
PMID: 28945083

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172487 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 14 Chain: A
Molecule details ›
Chain: A
Length: 380 amino acids
Theoretical weight: 43.51 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q16539 (Residues: 1-360; Coverage: 100%)
Gene names: CSBP, CSBP1, CSBP2, CSPB1, MAPK14, MXI2, SAPK2A
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand FTZ 1 x FTZ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P212121
Unit cell:
a: 45.15Å b: 86.13Å c: 124.77Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.218 0.216 0.26
Expression system: Escherichia coli

Quick links

Citations

2 review citations

New horizons in drug discovery of lymphocyte-specific protein tyrosine kinase (Lck) inhibitors: a decade review (2011-2021) focussing on structure-activity relationship (SAR) and docking insights.
Elkamhawy et al. (2021)
1 more