Bromine in PDB 4k8a: Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors

All present enzymatic activity of Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors:
2.7.10.2;

The structure of Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors, PDB code: 4k8a was solved by U.Graedler, J.Bomke, D.Musil, V.Dresing, M.Lehmann, G.Hoelzemann, C.Esdar, M.Krier, T.Heinrich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.14 / 2.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.070, 88.559, 137.087, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.4

The binding sites of Bromine atom in the Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors (pdb code 4k8a). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors, PDB code: 4k8a:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Fragment-Based Discovery of Focal Adhesion Kinase 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 Focal Adhesion Kinase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:56.0 occ:0.50 BR1 A:K8A701 0.0 56.0 0.5 C10 A:K8A701 1.9 48.9 0.5 C8 A:K8A701 2.9 45.8 0.5 C12 A:K8A701 2.9 45.6 0.5 O A:HOH803 3.7 32.6 1.0 SD A:MET499 3.9 53.1 1.0 CD1 A:LEU553 4.0 36.7 1.0 CG A:MET499 4.0 47.4 1.0 CB A:MET499 4.0 41.2 1.0 N7 A:K8A701 4.1 44.1 0.5 C6 A:K8A701 4.2 44.5 0.5 CG1 A:VAL484 4.2 40.7 1.0 CB A:ALA452 4.3 32.6 1.0 NZ A:LYS454 4.5 72.4 1.0 CD A:LYS454 4.6 53.8 1.0 C9 A:K8A701 4.6 44.0 0.5 O A:GLU500 4.7 40.9 1.0 CG A:LYS454 4.7 45.7 1.0 CE A:LYS454 4.9 66.0 1.0

Bromine binding site 2 out of 2 in the Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Br701 b:0.7 occ:1.00 BR1 B:K8A701 0.0 0.7 1.0 C10 B:K8A701 1.9 94.4 1.0 C12 B:K8A701 2.9 91.7 1.0 C8 B:K8A701 2.9 91.8 1.0 SD B:MET499 4.0 57.2 1.0 CB B:MET499 4.1 46.7 1.0 CD1 B:LEU553 4.1 33.3 1.0 N7 B:K8A701 4.1 90.5 1.0 CG B:MET499 4.1 52.1 1.0 O B:HOH813 4.2 42.6 1.0 C6 B:K8A701 4.2 90.2 1.0 CG1 B:VAL484 4.2 37.8 1.0 CB B:ALA452 4.3 39.6 1.0 NZ B:LYS454 4.5 96.2 1.0 C9 B:K8A701 4.6 90.2 1.0 O B:GLU500 4.7 44.6 1.0 CD B:LYS454 4.8 67.7 1.0 CG B:LYS454 4.8 52.8 1.0 CE B:LYS454 5.0 85.2 1.0

U.Gradler, J.Bomke, D.Musil, V.Dresing, M.Lehmann, G.Holzemann, H.Greiner, C.Esdar, M.Krier, T.Heinrich. Fragment-Based Discovery of Focal Adhesion Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5401 2013.
ISSN: ISSN 0960-894X
PubMed: 23973211
DOI: 10.1016/J.BMCL.2013.07.050