Fluorine in PDB 3kvx: JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562

All present enzymatic activity of JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562:
2.7.11.24;

The structure of JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562, PDB code: 3kvx was solved by J.E.Habel, J.D.Laughlin, P.Lograsso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.38 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.362, 125.642, 68.744, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 26.9

The binding sites of Fluorine atom in the JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562 (pdb code 3kvx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562, PDB code: 3kvx:

Fluorine binding site 1 out of 1 in the JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JNK3 Bound to Aminopyrimidine Inhibitor, Sr-3562 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:78.1 occ:1.00 F37 A:FMY403 0.0 78.1 1.0 C22 A:FMY403 1.3 72.5 1.0 C07 A:FMY403 2.3 74.0 1.0 C06 A:FMY403 2.4 71.7 1.0 OE1 A:GLN155 3.0 57.4 1.0 CA A:ALA151 3.5 32.4 1.0 C25 A:FMY403 3.6 73.8 1.0 C24 A:FMY403 3.7 68.2 1.0 N A:ASN152 3.9 32.4 1.0 CD A:GLN155 4.0 56.3 1.0 C A:ALA151 4.0 32.8 1.0 C08 A:FMY403 4.1 69.7 1.0 O A:ASP150 4.2 33.1 1.0 N A:ALA151 4.2 31.6 1.0 NE2 A:GLN155 4.2 56.1 1.0 O A:ILE70 4.3 43.2 1.0 C A:ASP150 4.5 32.0 1.0 CB A:ALA151 4.5 33.3 1.0 N28 A:FMY403 4.7 75.6 1.0 CG1 A:ILE70 4.8 45.9 1.0 O A:ALA151 5.0 34.5 1.0

T.Kamenecka, R.Jiang, X.Song, D.Duckett, W.Chen, Y.Y.Ling, J.Habel, J.D.Laughlin, J.Chambers, M.Figuera-Losada, M.D.Cameron, L.Lin, C.H.Ruiz, P.V.Lograsso. Synthesis, Biological Evaluation, X-Ray Structure, and Pharmacokinetics of Aminopyrimidine C-Jun-N-Terminal Kinase (Jnk) Inhibitors J.Med.Chem. V. 53 419 2010.
ISSN: ISSN 0022-2623
PubMed: 19947601
DOI: 10.1021/JM901351F