› 4kiq

X-ray diffraction
2.5Å resolution

Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE

Released:
DOI: 10.2210/pdb4kiq/pdb
PDB 4kiq coloured by chain and viewed from the front.
PDB 4kiq coloured by chain and viewed from the side.
PDB 4kiq coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
The identification of novel p38�� isoform selective kinase inhibitors having an unprecedented p38�� binding mode.
Wrobleski ST, Lin S, Dhar TG, Dyckman AJ, Li T, Pitt S, Zhang R, Fan Y, Doweyko AM, Tokarski JS, Kish KF, Kiefer SE, Sack JS, Newitt JA, Witmer MR, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K
Bioorg. Med. Chem. Lett. 23 4120-6 (2013)
PMID: 23746475

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)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 14 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 366 amino acids
Theoretical weight: 42.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q16539 (Residues: 2-360; 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 1RA 4 x 1RA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 101.002Å b: 73.539Å c: 100.574Å
α: 90° β: 96.66° γ: 90°
R-values:
R R work R free
0.186 0.184 0.228
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Atypical p38 Signaling, Activation, and Implications for Disease.
Burton et al. (2021)
2 more

4 mentions without citation

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance.
Fan et al. (2020)
3 more