› 1w7h

X-ray diffraction
2.21Å resolution

p38 Kinase crystal structure in complex with small molecule inhibitor

Released:
DOI: 10.2210/pdb1w7h/pdb
PDB entry 1w7h coloured by chain, front view.
PDB entry 1w7h coloured by chain, side view.
PDB entry 1w7h coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based lead discovery using X-ray crystallography.
Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H
J Med Chem 48 403-13 (2005)
PMID: 15658854

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-172487 (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 3IP 1 x 3IP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P212121
Unit cell:
a: 45.771Å b: 87.101Å c: 126.337Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.183 0.233
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

54 review citations

Vemurafenib: the first drug approved for BRAF-mutant cancer.
Bollag et al. (2012)
53 more

14 mentions without citation

Lessons learnt from assembling screening libraries for drug discovery for neglected diseases.
Brenk et al. (2008)
13 more