Fluorine in PDB 5tbe: Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2

All present enzymatic activity of Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2:
2.7.11.24;

The structure of Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2, PDB code: 5tbe was solved by M.Buehrmann, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.53 / 2.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.670, 69.390, 70.730, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 25.4

The binding sites of Fluorine atom in the Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2 (pdb code 5tbe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2, PDB code: 5tbe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.7 occ:1.00 FBI A:78L401 0.0 22.7 1.0 CBH A:78L401 1.2 23.4 1.0 CBG A:78L401 2.2 23.1 1.0 CBC A:78L401 2.3 24.5 1.0 NBB A:78L401 2.9 24.6 1.0 CAJ A:78L401 3.0 23.5 1.0 CAI A:78L401 3.1 24.2 1.0 CB A:ALA51 3.4 21.5 1.0 CBF A:78L401 3.5 24.9 1.0 CBD A:78L401 3.6 24.4 1.0 CG2 A:THR106 3.7 30.0 1.0 CG1 A:VAL38 3.8 22.4 1.0 CB A:LYS53 3.9 25.8 1.0 CAK A:78L401 4.0 23.5 1.0 CBE A:78L401 4.0 25.6 1.0 C A:ALA51 4.1 20.6 1.0 O A:ALA51 4.1 20.8 1.0 N A:LYS53 4.1 26.2 1.0 CG2 A:VAL38 4.2 22.9 1.0 CAH A:78L401 4.3 24.4 1.0 CA A:ALA51 4.4 21.4 1.0 C A:VAL52 4.4 23.7 1.0 N A:VAL52 4.4 20.8 1.0 CA A:LYS53 4.5 25.6 1.0 O A:LEU104 4.6 25.9 1.0 CG A:LYS53 4.6 28.6 1.0 FBJ A:78L401 4.6 24.0 1.0 CB A:VAL38 4.7 23.8 1.0 CA A:VAL52 4.8 22.7 1.0 O A:VAL52 4.9 20.3 1.0 CB A:THR106 4.9 28.7 1.0 N A:THR106 5.0 28.8 1.0

Fluorine binding site 2 out of 2 in the Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38ALPHA Map Kinase in Complex with Dibenzosuberone Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:24.0 occ:1.00 FBJ A:78L401 0.0 24.0 1.0 CBF A:78L401 1.4 24.9 1.0 CBG A:78L401 2.4 23.1 1.0 CBE A:78L401 2.5 25.6 1.0 NBK A:78L401 2.7 27.1 1.0 CB A:LEU104 3.3 26.6 1.0 CD1 A:LEU75 3.6 26.6 1.0 CD1 A:ILE84 3.6 44.4 1.0 CD1 A:LEU104 3.7 33.0 1.0 CBH A:78L401 3.7 23.4 1.0 CBD A:78L401 3.7 24.4 1.0 CBL A:78L401 4.0 29.3 1.0 CG A:LEU104 4.1 29.1 1.0 OE1 A:GLU71 4.1 37.7 1.0 CBC A:78L401 4.2 24.5 1.0 CD1 A:LEU86 4.3 31.1 1.0 CA A:LEU104 4.6 25.5 1.0 C A:LEU104 4.6 24.0 1.0 FBI A:78L401 4.6 22.7 1.0 CG1 A:ILE84 4.6 42.4 1.0 O A:LEU104 4.7 25.9 1.0 CBM A:78L401 4.7 31.1 1.0 CD2 A:LEU104 4.8 28.2 1.0 OBN A:78L401 4.8 31.4 1.0 CD2 A:LEU75 4.8 28.6 1.0 CG A:LEU75 4.8 27.4 1.0 CB A:LYS53 4.9 25.8 1.0 CE A:LYS53 4.9 33.7 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