› 1w84

X-ray diffraction
2.2Å resolution

p38 Kinase crystal structure in complex with small molecule inhibitor

Released:
DOI: 10.2210/pdb1w84/pdb
PDB entry 1w84 coloured by chain, front view.
PDB entry 1w84 coloured by chain, side view.
PDB entry 1w84 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation.
Gill AL, Frederickson M, Cleasby A, Woodhead SJ, Carr MG, Woodhead AJ, Walker MT, Congreve MS, Devine LA, Tisi D, O'Reilly M, Seavers LC, Davis DJ, Curry J, Anthony R, Padova A, Murray CW, Carr RA, Jhoti H
J Med Chem 48 414-26 (2005)
PMID: 15658855

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-556911 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 14 Chain: A
Molecule details ›
Chain: A
Length: 360 amino acids
Theoretical weight: 41.34 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 L12 1 x L12
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: P212121
Unit cell:
a: 45.639Å b: 86.604Å c: 124.921Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.182 0.179 0.238
Expression system: Escherichia coli BL21(DE3)

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Citations

23 review citations

A decade of fragment-based drug design: strategic advances and lessons learned.
Hajduk et al. (2007)
22 more

14 mentions without citation

Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach.
Raman et al. (2013)
13 more