Bromine in PDB 3r02: The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors

All present enzymatic activity of The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors:
2.7.11.1;

The structure of The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors, PDB code: 3r02 was solved by Y.Xiang, B.Hirth, G.Asmussen, H.-P.Biemann, A.Good, M.Fitzgerald, T.Gladysheva, K.Jancsics, J.Liu, M.Metz, A.Papoulis, R.Skerlj, D.J.Stepp, R.R.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.15 / 1.95
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.170, 97.170, 81.190, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 18.9

The binding sites of Bromine atom in the The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors (pdb code 3r02). 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 The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors, PDB code: 3r02:

Bromine binding site 1 out of 1 in the The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br555 b:31.9 occ:1.00 BR13 A:UNM555 0.0 31.9 1.0 C01 A:UNM555 2.0 26.0 1.0 C05 A:UNM555 2.8 18.6 1.0 C03 A:UNM555 2.9 22.0 1.0 CG A:ARG122 3.5 27.8 1.0 CB A:ARG122 3.9 26.5 1.0 CD A:ARG122 3.9 26.0 1.0 CD1 A:LEU174 4.0 24.3 1.0 CA A:ARG122 4.0 23.8 1.0 CD1 A:LEU44 4.0 25.1 1.0 CB A:ALA65 4.1 20.6 1.0 C02 A:UNM555 4.2 20.8 1.0 C06 A:UNM555 4.2 23.1 1.0 CG1 A:VAL126 4.3 24.9 1.0 CD A:PRO123 4.3 23.8 1.0 O A:GLU121 4.4 26.8 1.0 C04 A:UNM555 4.7 18.4 1.0 C A:ARG122 4.8 23.4 1.0 N A:PRO123 4.8 25.1 1.0 CG2 A:VAL126 4.9 23.3 1.0 O A:PRO123 5.0 24.4 1.0

Y.Xiang, B.Hirth, G.Asmussen, H.P.Biemann, K.A.Bishop, A.Good, M.Fitzgerald, T.Gladysheva, A.Jain, K.Jancsics, J.Liu, M.Metz, A.Papoulis, R.Skerlj, J.D.Stepp, R.R.Wei. The Discovery of Novel Benzofuran-2-Carboxylic Acids As Potent Pim-1 Inhibitors. Bioorg.Med.Chem.Lett. V. 21 3050 2011.
ISSN: ISSN 0960-894X
PubMed: 21507633
DOI: 10.1016/J.BMCL.2011.03.030