Fluorine in PDB 4l8m: Human P38 Map Kinase in Complex with A Dibenzoxepinone

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

The structure of Human P38 Map Kinase in Complex with A Dibenzoxepinone, PDB code: 4l8m was solved by A.Richters, S.C.Mayer-Wrangowski, C.Gruetter, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.37 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.616, 72.949, 76.916, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 27.9

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with A Dibenzoxepinone (pdb code 4l8m). 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 Dibenzoxepinone, PDB code: 4l8m:

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


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 Dibenzoxepinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:38.3 occ:1.00 FAC A:F46403 0.0 38.3 1.0 CBH A:F46403 1.3 37.7 1.0 CAK A:F46403 2.3 31.8 1.0 CBL A:F46403 2.3 35.2 1.0 NAY A:F46403 2.7 36.4 1.0 CD1 A:LEU75 3.1 31.9 1.0 OE1 A:GLU71 3.4 33.3 1.0 CB A:LEU104 3.4 29.7 1.0 CAO A:F46403 3.6 32.6 1.0 CAI A:F46403 3.6 32.7 1.0 CD1 A:LEU104 3.6 27.9 1.0 CBD A:F46403 3.8 34.5 1.0 CBF A:F46403 4.0 34.1 1.0 CD A:LYS53 4.1 34.3 1.0 CG2 A:THR106 4.1 45.7 1.0 CD2 A:LEU75 4.1 33.8 1.0 CG A:LEU104 4.1 32.5 1.0 CG A:LEU75 4.2 30.4 1.0 CB A:LYS53 4.3 34.2 1.0 OAA A:F46403 4.4 36.3 1.0 CD A:GLU71 4.5 35.5 1.0 CBJ A:F46403 4.6 34.5 1.0 CA A:LEU104 4.7 34.3 1.0 C A:LEU104 4.8 33.5 1.0 O A:LEU104 4.9 35.0 1.0 CG A:LYS53 4.9 30.3 1.0 CG A:GLU71 4.9 29.9 1.0 NZ A:LYS53 4.9 35.2 1.0

B.Baur, K.Storch, K.E.Martz, M.I.Goettert, A.Richters, D.Rauh, S.A.Laufer. Metabolically Stable Dibenzo[B,E]Oxepin-11(6H)-Ones As Highly Selective P38 Map Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood. J.Med.Chem. V. 56 8561 2013.
ISSN: ISSN 0022-2623
PubMed: 24131218
DOI: 10.1021/JM401276H