Chlorine in PDB 5omh: P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11

All present enzymatic activity of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11:
2.7.11.24;

The structure of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11, PDB code: 5omh 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)	48.86 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.420, 74.980, 77.710, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 27.7

The binding sites of Chlorine atom in the P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11 (pdb code 5omh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11, PDB code: 5omh:

Chlorine binding site 1 out of 1 in the P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P38ALPHA in Complex with Pyrazolobenzothiazine Inhibitor COXH11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:83.5 occ:1.00 CL1 A:9Y5401 0.0 83.5 1.0 CAP A:9Y5401 1.7 80.2 1.0 CAO A:9Y5401 2.7 76.5 1.0 CAQ A:9Y5401 2.7 73.6 1.0 O A:HIS107 3.0 70.4 1.0 N A:MET109 3.5 74.6 1.0 OG1 A:THR106 3.7 73.3 1.0 CA A:LEU108 3.8 66.9 1.0 CG A:MET109 3.9 85.6 1.0 CAN A:9Y5401 4.0 87.1 1.0 CAR A:9Y5401 4.0 80.9 1.0 C A:LEU108 4.0 69.8 1.0 C A:HIS107 4.0 68.3 1.0 CB A:MET109 4.0 86.5 1.0 CB A:ALA51 4.1 59.7 1.0 N A:LEU108 4.4 64.8 1.0 CA A:MET109 4.4 87.5 1.0 CAS A:9Y5401 4.5 90.3 1.0 CD1 A:LEU108 4.5 70.5 1.0 CD2 A:LEU167 4.9 63.1 1.0 CB A:LEU108 4.9 66.6 1.0 CAF A:9Y5401 5.0 84.8 1.0 NAM A:9Y5401 5.0 93.0 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