Fluorine in PDB 6hwv: Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3)

All present enzymatic activity of Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3):
2.7.11.24;

The structure of Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3), PDB code: 6hwv was solved by M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.36 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.010, 69.980, 74.710, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.7

The binding sites of Fluorine atom in the Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3) (pdb code 6hwv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3), PDB code: 6hwv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:74.4 occ:1.00 F31 A:GEW404 0.0 74.4 1.0 C30 A:GEW404 1.4 74.5 1.0 C32 A:GEW404 2.4 69.7 1.0 C29 A:GEW404 2.4 68.3 1.0 C33 A:GEW404 3.7 60.4 1.0 C28 A:GEW404 3.7 61.6 1.0 C27 A:GEW404 4.2 54.3 1.0 CD2 A:TYR35 4.9 38.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azoimidazol-Based Inhibitor (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:18.1 occ:1.00 F40 A:GEW404 0.0 18.1 1.0 C39 A:GEW404 1.4 18.9 1.0 C38 A:GEW404 2.4 20.4 1.0 C41 A:GEW404 2.4 18.8 1.0 CG2 A:THR106 2.9 18.2 0.2 N A:VAL105 3.1 15.8 1.0 C A:LEU104 3.1 17.6 1.0 CB A:LEU104 3.2 16.4 1.0 C A:VAL105 3.2 15.4 1.0 O A:LEU104 3.4 15.5 1.0 N A:THR106 3.4 17.3 1.0 O A:VAL105 3.5 15.8 1.0 CA A:VAL105 3.5 14.9 1.0 C37 A:GEW404 3.7 21.0 1.0 C42 A:GEW404 3.7 18.0 1.0 CB A:THR106 3.7 16.8 0.8 CB A:THR106 3.7 18.5 0.2 OG1 A:THR106 3.8 19.5 0.2 CG2 A:THR106 3.8 17.4 0.8 CA A:LEU104 3.8 14.8 1.0 CD1 A:LEU86 3.9 18.7 1.0 CA A:THR106 4.1 17.3 0.2 CA A:THR106 4.2 18.1 0.8 C36 A:GEW404 4.2 15.7 1.0 CG A:LEU104 4.5 16.3 1.0 O A:ALA51 4.5 16.3 1.0 CD1 A:LEU75 4.7 18.7 1.0 CD1 A:LEU104 4.7 20.1 1.0 N A:LEU104 5.0 13.9 1.0 OG1 A:THR106 5.0 17.2 0.8

M.Schehr, C.Ianes, J.Weisner, L.Heintze, M.P.Muller, C.Pichlo, J.Charl, E.Brunstein, J.Ewert, M.Lehr, U.Baumann, D.Rauh, U.Knippschild, C.Peifer, R.Herges. 2-Azo-, 2-Diazocine-Thiazols and 2-Azo-Imidazoles As Photoswitchable Kinase Inhibitors: Limitations and Pitfalls of the Photoswitchable Inhibitor Approach. Photochem. Photobiol. Sci. V. 18 1398 2019.
ISSN: ISSN 1474-9092
PubMed: 30924488
DOI: 10.1039/C9PP00010K