Fluorine in PDB 3uvq: Human P38 Map Kinase in Complex with A Dibenzosuberone Derivative

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

The structure of Human P38 Map Kinase in Complex with A Dibenzosuberone Derivative, PDB code: 3uvq was solved by S.C.Mayer-Wrangowski, A.Richters, C.Gruetter, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.39 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.099, 74.289, 77.727, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 31.8

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with A Dibenzosuberone Derivative (pdb code 3uvq). 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 A Dibenzosuberone Derivative, PDB code: 3uvq:

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


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 A Dibenzosuberone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:42.2 occ:1.00 FAE A:FS8361 0.0 42.2 1.0 CBE A:FS8361 1.2 40.1 1.0 CAM A:FS8361 2.3 39.8 1.0 CBJ A:FS8361 2.3 39.9 1.0 NAX A:FS8361 2.7 39.5 1.0 CD1 A:LEU75 3.2 34.7 1.0 CD1 A:LEU104 3.5 42.7 1.0 CAR A:FS8361 3.5 40.1 1.0 CAI A:FS8361 3.5 37.5 1.0 OE1 A:GLU71 3.6 40.0 1.0 CB A:LEU104 3.6 40.3 1.0 CBA A:FS8361 3.8 37.4 1.0 CBD A:FS8361 4.0 41.7 1.0 CG2 A:THR106 4.1 45.6 1.0 CD A:LYS53 4.1 40.0 1.0 CD1 A:ILE84 4.2 50.1 1.0 CG A:LEU104 4.2 38.8 1.0 CD2 A:LEU75 4.3 34.8 1.0 CG A:LEU75 4.4 35.2 1.0 OAA A:FS8361 4.5 32.8 1.0 CB A:LYS53 4.5 41.7 1.0 CD A:GLU71 4.6 39.6 1.0 CBG A:FS8361 4.7 37.6 1.0 CA A:LEU104 4.9 40.3 1.0 O A:LEU104 4.9 40.5 1.0 C A:LEU104 4.9 40.3 1.0

S.Fischer, H.K.Wentsch, S.C.Mayer-Wrangowski, M.Zimmermann, S.M.Bauer, K.Storch, R.Niess, S.C.Koeberle, C.Grutter, F.M.Boeckler, D.Rauh, S.A.Laufer. Dibenzosuberones As P38 Mitogen-Activated Protein Kinase Inhibitors with Low Atp Competitiveness and Outstanding Whole Blood Activity. J.Med.Chem. V. 56 241 2013.
ISSN: ISSN 0022-2623
PubMed: 23270382
DOI: 10.1021/JM301539X