Bromine in PDB 2gmx: Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity

All present enzymatic activity of Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity:
2.7.11.24;

The structure of Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity, PDB code: 2gmx was solved by C.Abad-Zapatero, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.91 / 3.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	150.786, 150.786, 118.660, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity (pdb code 2gmx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity, PDB code: 2gmx:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Br901 b:35.7 occ:1.00 BR A:877901 0.0 35.7 1.0 C6 A:877901 1.9 35.7 1.0 C1 A:877901 2.9 35.7 1.0 C5 A:877901 3.0 35.7 1.0 O22 A:877901 3.3 35.7 1.0 C23 A:877901 3.8 35.7 1.0 CG2 A:ILE32 4.3 47.8 1.0 C2 A:877901 4.3 35.7 1.0 C4 A:877901 4.3 35.7 1.0 CB A:ILE32 4.4 47.8 1.0 CA A:ILE32 4.7 69.8 1.0 C3 A:877901 4.8 35.7 1.0

Bromine binding site 2 out of 2 in the Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Selective Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1001 b:35.7 occ:1.00 BR B:8771001 0.0 35.7 1.0 C6 B:8771001 1.9 35.7 1.0 C1 B:8771001 2.9 35.7 1.0 C5 B:8771001 2.9 35.7 1.0 O22 B:8771001 3.2 35.7 1.0 C23 B:8771001 3.5 35.7 1.0 NZ B:LYS30 3.6 88.6 1.0 CG2 B:ILE32 3.7 20.5 1.0 C2 B:8771001 4.2 35.7 1.0 C4 B:8771001 4.2 35.7 1.0 CE B:LYS30 4.3 88.6 1.0 O B:ASP112 4.3 22.7 1.0 C3 B:8771001 4.8 35.7 1.0

B.G.Szczepankiewicz, C.Kosogof, L.T.Nelson, G.Liu, B.Liu, H.Zhao, M.D.Serby, Z.Xin, M.Liu, R.J.Gum, D.L.Haasch, S.Wang, J.E.Clampit, E.F.Johnson, T.H.Lubben, M.A.Stashko, E.T.Olejniczak, C.Sun, S.A.Dorwin, K.Haskins, C.Abad-Zapatero, E.H.Fry, C.W.Hutchins, H.L.Sham, C.M.Rondinone, J.M.Trevillyan. Aminopyridine-Based C-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity. J.Med.Chem. V. 49 3563 2006.
ISSN: ISSN 0022-2623
PubMed: 16759099
DOI: 10.1021/JM060199B