Fluorine in PDB 5omg: P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12

All present enzymatic activity of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12:
2.7.11.24;

The structure of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12, PDB code: 5omg 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)	42.14 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.820, 74.960, 78.740, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.5

The binding sites of Fluorine atom in the P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12 (pdb code 5omg). 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 P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12, PDB code: 5omg:

Fluorine binding site 1 out of 1 in the P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXP4M12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:34.5 occ:1.00 FAA A:9Y8402 0.0 34.5 1.0 CAD A:9Y8402 1.2 30.9 1.0 CAE A:9Y8402 2.3 26.3 1.0 CAC A:9Y8402 2.3 28.2 1.0 CB A:LEU104 3.2 20.3 1.0 CAF A:9Y8402 3.5 24.0 1.0 CAB A:9Y8402 3.5 28.0 1.0 O A:LEU104 3.8 21.6 1.0 CD1 A:LEU75 3.8 35.5 1.0 C A:LEU104 3.9 21.0 1.0 CD1 A:LEU104 4.0 25.7 1.0 CAG A:9Y8402 4.0 24.9 1.0 CB A:LYS53 4.0 23.6 1.0 CA A:LEU104 4.2 22.3 1.0 CG A:LEU104 4.2 23.1 1.0 N A:VAL105 4.4 19.6 1.0 CD A:LYS53 4.5 31.1 1.0 CD1 A:LEU86 4.5 34.0 1.0 CG2 A:THR106 4.5 25.2 1.0 CD1 A:ILE84 4.5 29.2 0.5 CB A:THR106 4.7 24.4 1.0 C A:VAL105 4.7 19.2 1.0 N A:LYS53 4.8 22.7 1.0 N A:THR106 4.8 21.5 1.0 CA A:VAL105 4.9 19.4 1.0 CG A:LYS53 4.9 25.8 1.0

D.Bartolini, M.Buhrmann, M.L.Barreca, G.Manfroni, V.Cecchetti, D.Rauh, F.Galli. Co-Crystal Structure Determination and Cellular Evaluation of 1,4-Dihydropyrazolo[4,3-C] [1,2] Benzothiazine 5,5-Dioxide P38 Alpha Mapk Inhibitors. Biochem.Biophys.Res.Commun. V. 511 579 2019.
ISSN: ESSN 1090-2104
PubMed: 30824186
DOI: 10.1016/J.BBRC.2019.02.063