Fluorine in PDB 5mty: Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk

All present enzymatic activity of Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk:
2.7.11.24;

The structure of Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk, PDB code: 5mty 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)	51.20 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.118, 70.179, 74.860, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 27.1

The binding sites of Fluorine atom in the Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk (pdb code 5mty). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk, PDB code: 5mty:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.5 occ:1.00 FAP A:HB9401 0.0 34.5 1.0 CAL A:HB9401 1.2 37.0 1.0 CAK A:HB9401 2.2 34.5 1.0 CAM A:HB9401 2.3 36.0 1.0 NAQ A:HB9401 2.5 35.6 1.0 CD1 A:LEU75 3.4 33.1 1.0 CAJ A:HB9401 3.5 34.9 1.0 CAN A:HB9401 3.5 37.2 1.0 OE1 A:GLU71 3.8 34.5 1.0 CAR A:HB9401 3.8 37.4 1.0 CB A:LEU104 3.8 37.3 1.0 CD1 A:LEU104 3.9 42.4 1.0 CAI A:HB9401 4.0 35.9 1.0 CD A:LYS53 4.0 37.0 1.0 CG2 A:THR106 4.2 34.4 1.0 CB A:LYS53 4.4 36.6 1.0 CD2 A:LEU75 4.4 31.6 1.0 CG A:LEU75 4.5 31.6 1.0 CG A:LEU104 4.5 41.1 1.0 OBA A:HB9401 4.5 37.2 1.0 CAS A:HB9401 4.6 41.6 1.0 FAO A:HB9401 4.6 35.0 1.0 CE A:LYS53 4.8 36.8 1.0 NZ A:LYS53 4.8 38.9 1.0 CG A:LYS53 4.8 37.2 1.0 O A:LEU104 4.8 38.0 1.0 CBB A:HB9401 4.8 46.3 1.0 CD A:GLU71 4.9 37.8 1.0

Fluorine binding site 2 out of 2 in the Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Dibenzosuberone Inhibitor 8E in Complex with P38 Mapk within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:35.0 occ:1.00 FAO A:HB9401 0.0 35.0 1.0 CAN A:HB9401 1.3 37.2 1.0 CAM A:HB9401 2.3 36.0 1.0 CAI A:HB9401 2.4 35.9 1.0 CAV A:HB9401 2.7 36.2 1.0 NAH A:HB9401 2.8 34.7 1.0 CAW A:HB9401 2.9 38.7 1.0 CG1 A:VAL38 3.4 39.8 1.0 CB A:ALA51 3.4 40.0 1.0 CG2 A:VAL38 3.6 39.5 1.0 CAL A:HB9401 3.6 37.0 1.0 CAJ A:HB9401 3.6 34.9 1.0 CAA A:HB9401 3.8 37.4 1.0 OG1 A:THR106 4.0 38.2 1.0 CB A:VAL38 4.1 39.5 1.0 CAX A:HB9401 4.1 38.6 1.0 CAK A:HB9401 4.1 34.5 1.0 CB A:LYS53 4.3 36.6 1.0 C A:ALA51 4.4 37.5 1.0 O A:ALA51 4.4 38.1 1.0 CA A:ALA51 4.5 38.7 1.0 FAP A:HB9401 4.6 34.5 1.0 N A:LYS53 4.7 39.2 1.0 N A:VAL52 4.8 37.4 1.0 CBG A:HB9401 4.8 39.4 1.0 CD A:LYS53 4.9 37.0 1.0 C A:VAL52 4.9 41.7 1.0 CBI A:HB9401 5.0 41.9 1.0 CA A:LYS53 5.0 36.1 1.0

N.M.Walter, H.K.Wentsch, M.Buhrmann, S.M.Bauer, E.Doring, S.Mayer-Wrangowski, A.Sievers-Engler, N.Willemsen-Seegers, G.Zaman, R.Buijsman, M.Lammerhofer, D.Rauh, S.A.Laufer. Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 P38 Alpha Map Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time By Interfering with the R-Spine. J. Med. Chem. V. 60 8027 2017.
ISSN: ISSN 1520-4804
PubMed: 28834431
DOI: 10.1021/ACS.JMEDCHEM.7B00745