Fluorine in PDB 4fk3: B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203

All present enzymatic activity of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203:
2.7.11.1;

The structure of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203, PDB code: 4fk3 was solved by Y.Zhang, W.Wang, K.Y.J.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.24 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.205, 105.409, 110.473, 90.00, 90.00, 90.00
R / Rfree (%)	25.9 / 31.5

The binding sites of Fluorine atom in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 (pdb code 4fk3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203, PDB code: 4fk3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:49.7 occ:1.00 F28 A:325801 0.0 49.7 1.0 C22 A:325801 1.3 40.5 1.0 C17 A:325801 2.4 40.2 1.0 C21 A:325801 2.4 39.9 1.0 N23 A:325801 2.7 63.4 1.0 C16 A:325801 2.8 44.5 1.0 O30 A:325801 3.2 45.9 1.0 CD2 A:LEU514 3.5 25.3 1.0 CE1 A:PHE583 3.5 42.4 1.0 C20 A:325801 3.6 77.6 1.0 C18 A:325801 3.6 39.3 1.0 N A:ASP594 3.7 40.4 1.0 CZ A:PHE583 3.7 42.0 1.0 C13 A:325801 3.7 45.2 1.0 CA A:GLY593 4.1 36.1 1.0 C19 A:325801 4.1 38.8 1.0 C14 A:325801 4.2 45.1 1.0 C A:GLY593 4.3 40.0 1.0 S24 A:325801 4.3 40.9 1.0 CA A:ASP594 4.5 41.4 1.0 CD1 A:PHE583 4.7 42.1 1.0 F29 A:325801 4.7 39.4 1.0 CB A:ASP594 4.7 44.8 1.0 C11 A:325801 4.8 47.1 1.0 CE2 A:PHE583 4.9 42.7 1.0 CG A:LEU514 5.0 27.3 1.0 C26 A:325801 5.0 41.6 1.0 O27 A:325801 5.0 60.4 1.0

Fluorine binding site 2 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:39.4 occ:1.00 F29 A:325801 0.0 39.4 1.0 C18 A:325801 1.3 39.3 1.0 C19 A:325801 2.3 38.8 1.0 C17 A:325801 2.4 40.2 1.0 C16 A:325801 2.8 44.5 1.0 C13 A:325801 3.3 45.2 1.0 C14 A:325801 3.4 45.1 1.0 CG1 A:VAL471 3.4 33.1 1.0 O30 A:325801 3.5 45.9 1.0 CB A:ALA481 3.6 18.2 1.0 C20 A:325801 3.6 77.6 1.0 C22 A:325801 3.6 40.5 1.0 CB A:LYS483 3.8 19.4 1.0 N A:LYS483 3.9 18.8 1.0 C A:ALA481 4.0 24.6 1.0 CG2 A:VAL471 4.0 31.5 1.0 C A:VAL482 4.0 19.1 1.0 O A:ALA481 4.1 25.5 1.0 N A:VAL482 4.1 18.8 1.0 C21 A:325801 4.2 39.9 1.0 OG1 A:THR529 4.2 27.9 1.0 CA A:LYS483 4.2 21.6 1.0 CB A:VAL471 4.3 33.0 1.0 O A:VAL482 4.4 24.6 1.0 C11 A:325801 4.4 47.1 1.0 CA A:ALA481 4.4 23.7 1.0 N15 A:325801 4.5 42.0 1.0 CA A:VAL482 4.5 41.0 1.0 F28 A:325801 4.7 49.7 1.0 O A:ILE527 4.8 24.9 1.0 CG A:LYS483 4.8 20.6 1.0 CA A:VAL471 4.9 34.5 1.0 C10 A:325801 4.9 47.1 1.0

J.Tsai, J.T Lee, W.Wang, J.Zhang, H.Cho, S.Mamo, R.Bremer, S.Gillette, J.Kong, N.K.Haass. Discovery of A Selective Inhibitor of Oncogenic B-Raf Kinase with Potent Antimelanoma Activity. Proc.Natl.Acad.Sci.Usa V. 105 3041 2008.
ISSN: ISSN 0027-8424
PubMed: 18287029