Bromine in PDB 3e62: Fragment Based Discovery of Jak-2 Inhibitors

All present enzymatic activity of Fragment Based Discovery of Jak-2 Inhibitors:
2.7.10.2;

The structure of Fragment Based Discovery of Jak-2 Inhibitors, PDB code: 3e62 was solved by S.Antonysamy, W.Fang, G.Hirst, F.Park, M.Russell, L.Smyth, P.Sprengeler, F.Stappenbeck, R.Steensma, D.A.Thompson, M.Wilson, M.Wong, A.Zhang, F.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.58 / 1.92
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.302, 102.297, 68.386, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 21.8

The binding sites of Bromine atom in the Fragment Based Discovery of Jak-2 Inhibitors (pdb code 3e62). 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 Fragment Based Discovery of Jak-2 Inhibitors, PDB code: 3e62:

Bromine binding site 1 out of 1 in the Fragment Based Discovery of Jak-2 Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fragment Based Discovery of Jak-2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:66.9 occ:1.00 BR1 A:5B11 0.0 66.9 1.0 C5 A:5B11 1.9 33.8 1.0 C6 A:5B11 2.8 25.5 1.0 C4 A:5B11 2.9 25.2 1.0 O A:HOH202 3.2 25.1 1.0 CG2 A:VAL863 3.5 30.6 1.0 O A:HOH229 3.5 39.9 1.0 CB A:VAL863 3.9 28.1 1.0 O A:HOH228 4.1 36.5 1.0 C7 A:5B11 4.1 32.1 1.0 CG1 A:VAL863 4.2 22.8 1.0 C3 A:5B11 4.2 31.4 1.0 O A:HOH62 4.3 26.0 1.0 C2 A:5B11 4.6 29.4 1.0 O A:GLY993 4.7 16.8 1.0 O A:HOH151 4.8 38.4 1.0 OD1 A:ASP994 4.9 28.9 1.0 CD2 A:LEU983 4.9 18.0 1.0 O A:HOH104 5.0 32.3 1.0

S.Antonysamy, G.Hirst, F.Park, P.Sprengeler, F.Stappenbeck, R.Steensma, M.Wilson, M.Wong. Fragment-Based Discovery of Jak-2 Inhibitors. Bioorg.Med.Chem.Lett. V. 19 279 2009.
ISSN: ISSN 0960-894X
PubMed: 19019674
DOI: 10.1016/J.BMCL.2008.08.064