Fluorine in PDB 3she: Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series

All present enzymatic activity of Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series:
2.7.11.1;

The structure of Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series, PDB code: 3she was solved by A.Oubrie, B.Kazemier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.08 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.946, 76.026, 60.288, 90.00, 106.68, 90.00
R / Rfree (%)	24.6 / 27.1

The binding sites of Fluorine atom in the Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series (pdb code 3she). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series, PDB code: 3she:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series within 5.0Å range: probe atom residue distance (Å) B Occ A:F350 b:84.8 occ:1.00 F32 A:I85350 0.0 84.8 1.0 C31 A:I85350 1.4 83.8 1.0 F34 A:I85350 2.3 85.1 1.0 F33 A:I85350 2.3 84.7 1.0 C28 A:I85350 2.4 82.3 1.0 CA A:GLY124 3.0 75.9 1.0 N A:GLY124 3.1 75.5 1.0 C29 A:I85350 3.1 80.8 1.0 O A:GLU122 3.3 81.3 1.0 C27 A:I85350 3.4 81.1 1.0 NZ A:LYS177 3.6 89.7 1.0 C A:GLY123 3.6 78.1 1.0 CE A:LYS177 3.6 89.6 1.0 C A:GLU122 3.8 77.7 1.0 O A:GLY123 3.9 81.2 1.0 N A:GLY123 4.3 76.0 1.0 C24 A:I85350 4.3 79.3 1.0 CA A:GLY123 4.4 78.1 1.0 C A:GLY124 4.5 73.9 1.0 CA A:GLU122 4.5 75.2 1.0 C26 A:I85350 4.5 80.1 1.0 CD A:LYS177 4.8 88.9 1.0 O A:MET121 4.9 70.2 1.0 C25 A:I85350 4.9 79.5 1.0

Fluorine binding site 2 out of 3 in the Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series within 5.0Å range: probe atom residue distance (Å) B Occ A:F350 b:84.7 occ:1.00 F33 A:I85350 0.0 84.7 1.0 C31 A:I85350 1.4 83.8 1.0 F32 A:I85350 2.3 84.8 1.0 F34 A:I85350 2.3 85.1 1.0 C28 A:I85350 2.4 82.3 1.0 C29 A:I85350 2.8 80.8 1.0 C27 A:I85350 3.6 81.1 1.0 C24 A:I85350 4.2 79.3 1.0 CA A:GLY124 4.3 75.9 1.0 C26 A:I85350 4.7 80.1 1.0 N A:GLY124 4.9 75.5 1.0 C25 A:I85350 4.9 79.5 1.0

Fluorine binding site 3 out of 3 in the Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Novel Atp-Competitive MK2 Inhibitors with Potent Biochemical and Cell- Based Activity Throughout the Series within 5.0Å range: probe atom residue distance (Å) B Occ A:F350 b:85.1 occ:1.00 F34 A:I85350 0.0 85.1 1.0 C31 A:I85350 1.4 83.8 1.0 F32 A:I85350 2.3 84.8 1.0 F33 A:I85350 2.3 84.7 1.0 C28 A:I85350 2.4 82.3 1.0 C27 A:I85350 2.8 81.1 1.0 C29 A:I85350 3.7 80.8 1.0 CE A:LYS177 4.0 89.6 1.0 C26 A:I85350 4.2 80.1 1.0 NZ A:LYS177 4.2 89.7 1.0 O A:GLU122 4.3 81.3 1.0 C24 A:I85350 4.8 79.3 1.0

A.Oubrie, A.Kaptein, E.De Zwart, N.Hoogenboom, R.Goorden, B.Van De Kar, M.Van Hoek, V.De Kimpe, R.Van Der Heijden, J.Borsboom, B.Kazemier, J.De Roos, M.Scheffers, J.Lommerse, C.Schultz-Fademrecht, T.Barf. Novel Atp Competitive MK2 Inhibitors with Potent Biochemical and Cell-Based Activity Throughout the Series. Bioorg.Med.Chem.Lett. V. 22 613 2012.
ISSN: ISSN 0960-894X
PubMed: 22119462
DOI: 10.1016/J.BMCL.2011.10.071