Fluorine in PDB 6ylc: Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors

All present enzymatic activity of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors:
2.7.11.24;

The structure of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors, PDB code: 6ylc was solved by U.Graedler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.09 / 2.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.332, 101.423, 195.889, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.1

The binding sites of Fluorine atom in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors (pdb code 6ylc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors, PDB code: 6ylc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:99.0 occ:1.00 F29 A:OXW401 0.0 99.0 1.0 C12 A:OXW401 1.3 95.0 1.0 C13 A:OXW401 2.3 93.2 1.0 C11 A:OXW401 2.4 94.4 1.0 O A:CYS28 3.0 0.3 1.0 N A:CYS28 3.1 0.2 1.0 C A:CYS28 3.1 0.1 1.0 C A:GLY27 3.6 0.3 1.0 C14 A:OXW401 3.6 91.7 1.0 C10 A:OXW401 3.7 94.3 1.0 CA A:CYS28 3.7 1.0 1.0 N A:GLY29 3.7 0.7 1.0 CA A:GLY27 3.8 0.9 1.0 C9 A:OXW401 4.1 90.4 1.0 CA A:GLY29 4.2 0.1 1.0 O A:GLY27 4.3 0.5 1.0 C26 A:OXW401 4.5 93.5 1.0 N A:GLY27 4.7 0.7 1.0 CG2 A:VAL34 4.7 99.6 1.0 C30 A:OXW401 4.8 95.4 1.0 CB A:CYS28 5.0 0.2 1.0

Fluorine binding site 2 out of 4 in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:75.1 occ:1.00 F29 B:OXW401 0.0 75.1 1.0 C12 B:OXW401 1.3 74.4 1.0 C13 B:OXW401 2.3 72.7 1.0 C11 B:OXW401 2.4 75.5 1.0 C B:GLY27 3.1 0.4 1.0 O B:CYS28 3.2 0.7 1.0 N B:CYS28 3.3 0.5 1.0 CA B:GLY27 3.4 0.8 1.0 C B:CYS28 3.5 0.1 1.0 O B:GLY27 3.6 0.0 1.0 C14 B:OXW401 3.6 72.1 1.0 C10 B:OXW401 3.7 73.6 1.0 O B:LEU26 3.7 0.4 1.0 CA B:CYS28 3.9 0.2 1.0 N B:GLY27 4.0 0.1 1.0 C9 B:OXW401 4.1 71.2 1.0 C B:LEU26 4.2 0.6 1.0 N B:GLY29 4.2 0.5 1.0 CA B:GLY29 4.7 0.9 1.0 CG2 B:VAL34 4.7 0.0 1.0 CB B:VAL34 4.8 0.5 1.0 C30 B:OXW401 4.9 75.3 1.0

Fluorine binding site 3 out of 4 in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F401 b:0.9 occ:1.00 F29 C:OXW401 0.0 0.9 1.0 C12 C:OXW401 1.4 0.3 1.0 C11 C:OXW401 2.4 0.9 1.0 C13 C:OXW401 2.4 0.6 1.0 ND2 C:ASN31 3.6 0.9 1.0 C14 C:OXW401 3.7 0.9 1.0 C10 C:OXW401 3.7 0.9 1.0 OD1 C:ASN31 3.9 0.4 1.0 CG C:ASN31 4.0 0.6 1.0 C9 C:OXW401 4.2 0.3 1.0 OD2 C:ASP171 4.3 0.7 1.0 O C:GLY30 4.4 0.9 1.0 CG1 C:VAL34 4.6 96.3 1.0 C30 C:OXW401 4.8 1.0 1.0

Fluorine binding site 4 out of 4 in the Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:F401 b:74.2 occ:1.00 F29 D:OXW401 0.0 74.2 1.0 C12 D:OXW401 1.3 70.1 1.0 C13 D:OXW401 2.3 68.9 1.0 C11 D:OXW401 2.4 71.1 1.0 OD1 D:ASN31 3.2 0.5 1.0 C14 D:OXW401 3.6 70.4 1.0 CG D:ASN31 3.6 0.8 1.0 C10 D:OXW401 3.6 74.2 1.0 ND2 D:ASN31 4.0 98.4 1.0 CG2 D:VAL34 4.0 62.3 1.0 C9 D:OXW401 4.1 70.8 1.0 CB D:ASN31 4.5 91.5 1.0 CG1 D:VAL34 4.6 62.0 1.0 CB D:VAL34 4.7 62.8 1.0 C30 D:OXW401 4.8 77.4 1.0 CA D:ASN31 5.0 88.2 1.0

U.Gradler, M.Busch, B.Leuthner, M.Raba, L.Burgdorf, M.Lehmann, N.Linde, C.Esdar. Biochemical, Cellular and Structural Characterization of Novel and Selective ERK3 Inhibitors. Bioorg.Med.Chem.Lett. V. 30 27551 2020.
ISSN: ESSN 1464-3405
PubMed: 32927028
DOI: 10.1016/J.BMCL.2020.127551