Fluorine in PDB 5tco: Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1

All present enzymatic activity of Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1, PDB code: 5tco was solved by S.C.Mayer-Wrangowski, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.97 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.070, 69.750, 74.730, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 27

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1 (pdb code 5tco). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1, PDB code: 5tco:

Fluorine binding site 1 out of 1 in the Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Map Kinase in Complex with Dibenzosuberone Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.8 occ:1.00 FAD A:79Q401 0.0 22.8 1.0 CBJ A:79Q401 1.3 22.4 1.0 CAL A:79Q401 2.3 23.9 1.0 CBO A:79Q401 2.4 21.9 1.0 NBB A:79Q401 2.7 19.5 1.0 CD1 A:LEU75 3.3 20.6 1.0 OE1 A:GLU71 3.4 24.6 1.0 CAJ A:79Q401 3.6 23.9 1.0 CAQ A:79Q401 3.6 22.9 1.0 CG2 A:THR106 3.7 24.0 1.0 CD A:LYS53 3.8 20.0 1.0 CB A:LEU104 3.8 21.8 1.0 CD1 A:LEU104 3.8 22.8 1.0 CBF A:79Q401 3.9 18.6 1.0 CBI A:79Q401 4.1 23.2 1.0 CB A:LYS53 4.3 20.4 1.0 CG A:LEU104 4.4 21.9 1.0 CG A:LEU75 4.4 20.9 1.0 CD2 A:LEU75 4.4 22.2 1.0 CD A:GLU71 4.5 23.0 1.0 OAB A:79Q401 4.6 15.3 1.0 CG A:LYS53 4.6 20.6 1.0 CBK A:79Q401 4.7 19.5 1.0 CE A:LYS53 4.8 21.8 1.0 O A:LEU104 4.9 21.9 1.0 NZ A:LYS53 4.9 21.3 1.0 CG A:GLU71 4.9 22.1 1.0 C A:LEU104 5.0 20.2 1.0 OG1 A:THR106 5.0 23.9 1.0 CB A:THR106 5.0 23.6 1.0

H.K.Wentsch, N.M.Walter, M.Buhrmann, S.Mayer-Wrangowski, D.Rauh, G.J.R.Zaman, N.Willemsen-Seegers, R.C.Buijsman, M.Henning, D.Dauch, L.Zender, S.Laufer. Optimized Target Residence Time: Type I1/2 Inhibitors For P38 Alpha Map Kinase with Improved Binding Kinetics Through Direct Interaction with the R-Spine. Angew. Chem. Int. Ed. Engl. V. 56 5363 2017.
ISSN: ESSN 1521-3773
PubMed: 28397331
DOI: 10.1002/ANIE.201701185