Bromine in PDB 3tv4: Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor

All present enzymatic activity of Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor:
2.7.11.1;

The structure of Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor, PDB code: 3tv4 was solved by W.C.Voegtli, L.T.Selby, W.-I.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	107.966, 107.966, 153.142, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 30.7

The structure of Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Bromine atom in the Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor (pdb code 3tv4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor, PDB code: 3tv4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:43.5 occ:0.25 BR8 A:TV41 0.0 43.5 0.2 C3 A:TV41 1.9 43.3 1.0 C2 A:TV41 2.9 43.3 1.0 C4 A:TV41 2.9 42.5 1.0 N7 A:TV41 3.1 43.0 1.0 CH2 A:TRP531 3.9 53.6 1.0 CZ3 A:TRP531 3.9 52.7 1.0 N1 A:TV41 4.2 43.5 1.0 C5 A:TV41 4.2 41.5 1.0 CE2 A:PHE583 4.3 44.1 1.0 CG2 A:ILE463 4.4 75.8 1.0 C6 A:TV41 4.6 42.9 1.0 CB A:ILE463 4.7 75.9 1.0 CZ2 A:TRP531 4.8 53.2 1.0 CG1 A:ILE463 4.8 75.8 1.0 CE3 A:TRP531 4.9 52.2 1.0

Bromine binding site 2 out of 2 in the Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human B-Raf Kinase Domain in Complex with An Bromopyridine Benzamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:48.2 occ:0.25 BR8 B:TV41 0.0 48.2 0.2 C3 B:TV41 1.9 47.1 1.0 C4 B:TV41 2.9 46.9 1.0 C2 B:TV41 2.9 47.5 1.0 N7 B:TV41 3.1 48.2 1.0 CH2 B:TRP531 3.3 48.0 1.0 CZ3 B:TRP531 3.4 47.0 1.0 N1 B:TV41 4.2 48.1 1.0 C5 B:TV41 4.2 46.5 1.0 CZ2 B:TRP531 4.3 47.5 1.0 CE3 B:TRP531 4.4 46.2 1.0 CE2 B:PHE583 4.5 49.6 1.0 CG1 B:ILE463 4.6 65.4 1.0 C6 B:TV41 4.6 47.6 1.0 CB B:ILE463 5.0 65.7 1.0

S.Wenglowsky, L.Ren, K.A.Ahrendt, E.R.Laird, I.Aliagas, B.Alicke, A.J.Buckmelter, E.F.Choo, V.Dinkel, B.Feng, S.L.Gloor, S.E.Gould, S.Gross, J.Gunzner-Toste, J.D.Hansen, G.Hatzivassiliou, B.Liu, K.Malesky, S.Mathieu, B.Newhouse, N.J.Raddatz, Y.Ran, S.Rana, N.Randolph, T.Risom, J.Rudolph, S.Savage, L.T.Selby, M.Shrag, K.Song, H.L.Sturgis, W.C.Voegtli, Z.Wen, B.S.Willis, R.D.Woessner, W.I.Wu, W.B.Young, J.Grina. Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: the Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. Acs Med Chem Lett V. 2 342 2011.
ISSN: ISSN 1948-5875
PubMed: 24900315
DOI: 10.1021/ML200025Q