Bromine in PDB 3fv8: JNK3 Bound to Piperazine Amide Inhibitor, SR2774.

All present enzymatic activity of JNK3 Bound to Piperazine Amide Inhibitor, SR2774.:
2.7.11.24;

The structure of JNK3 Bound to Piperazine Amide Inhibitor, SR2774., PDB code: 3fv8 was solved by J.E.Habel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.78 / 2.28
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.565, 125.315, 69.253, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 28.4

The structure of JNK3 Bound to Piperazine Amide Inhibitor, SR2774. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the JNK3 Bound to Piperazine Amide Inhibitor, SR2774. (pdb code 3fv8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the JNK3 Bound to Piperazine Amide Inhibitor, SR2774., PDB code: 3fv8:

Bromine binding site 1 out of 1 in the JNK3 Bound to Piperazine Amide Inhibitor, SR2774.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of JNK3 Bound to Piperazine Amide Inhibitor, SR2774. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:0.8 occ:1.00 BR04 A:JK3500 0.0 0.8 1.0 C03 A:JK3500 2.0 45.6 1.0 O05 A:JK3500 3.1 43.0 1.0 C02 A:JK3500 3.1 47.1 1.0 C25 A:JK3500 3.2 62.2 1.0 C24 A:JK3500 3.6 60.6 1.0 CG2 A:VAL78 3.9 29.4 1.0 CD1 A:LEU206 3.9 31.1 1.0 CD A:LYS93 4.0 44.3 1.0 CE A:LYS93 4.2 47.3 1.0 C06 A:JK3500 4.2 32.9 1.0 C01 A:JK3500 4.3 36.1 1.0 CB A:LEU206 4.3 32.9 1.0 NZ A:LYS93 4.3 50.1 1.0 CE A:MET146 4.5 35.0 1.0 CG A:LEU206 4.5 34.3 1.0 CG A:LYS93 4.7 36.1 1.0 C23 A:JK3500 4.7 54.4 1.0 N22 A:JK3500 4.7 44.0 1.0 CD2 A:LEU206 4.8 35.6 1.0 CG1 A:VAL78 4.8 30.4 1.0 SD A:MET146 4.9 43.7 1.0 CB A:LYS93 4.9 34.0 1.0 CB A:VAL78 5.0 32.3 1.0

Y.Shin, W.Chen, J.Habel, D.Duckett, Y.Y.Ling, M.Koenig, Y.He, T.Vojkovsky, P.Lograsso, T.M.Kamenecka. Synthesis and Sar of Piperazine Amides As Novel C-Jun N-Terminal Kinase (Jnk) Inhibitors. Bioorg.Med.Chem.Lett. V. 19 3344 2009.
ISSN: ISSN 0960-894X
PubMed: 19433357
DOI: 10.1016/J.BMCL.2009.03.086