Fluorine in PDB 3og7: B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032

All present enzymatic activity of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032:
2.7.11.1;

The structure of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032, PDB code: 3og7 was solved by Y.Zhang, K.Y.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.30 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.770, 104.424, 110.128, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.8

The structure of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032 (pdb code 3og7). 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 PLX4032, PDB code: 3og7:
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 PLX4032


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 PLX4032 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:33.0 occ:1.00 F25 A:0321 0.0 33.0 1.0 C24 A:0321 1.3 34.8 1.0 C23 A:0321 2.3 24.6 1.0 C18 A:0321 2.4 35.4 1.0 C17 A:0321 2.8 34.1 1.0 C16 A:0321 3.2 37.8 1.0 C15 A:0321 3.2 37.5 1.0 O19 A:0321 3.6 44.0 1.0 C22 A:0321 3.6 29.6 1.0 C20 A:0321 3.6 26.2 1.0 CB A:ALA481 3.6 44.4 1.0 CB A:LYS483 3.9 30.8 1.0 CG1 A:VAL471 3.9 52.8 1.0 OG1 A:THR529 4.0 36.0 1.0 N A:LYS483 4.0 36.1 1.0 C A:ALA481 4.0 39.3 1.0 O A:ALA481 4.0 36.7 1.0 C21 A:0321 4.1 27.3 1.0 CG2 A:VAL471 4.2 41.2 1.0 C A:VAL482 4.2 35.5 1.0 N A:VAL482 4.2 40.0 1.0 C05 A:0321 4.3 42.7 1.0 N14 A:0321 4.3 34.9 1.0 CA A:LYS483 4.3 31.2 1.0 CA A:ALA481 4.4 31.9 1.0 O A:ILE527 4.5 37.1 1.0 CB A:VAL471 4.6 47.2 1.0 CA A:VAL482 4.6 34.1 1.0 CG2 A:THR529 4.7 31.0 1.0 O A:VAL482 4.7 35.0 1.0 F26 A:0321 4.7 41.1 1.0 C06 A:0321 4.9 40.7 1.0 CG A:LYS483 4.9 33.6 1.0 CB A:THR529 4.9 31.8 1.0

Fluorine binding site 2 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX4032


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 PLX4032 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:41.1 occ:1.00 F26 A:0321 0.0 41.1 1.0 C20 A:0321 1.3 26.2 1.0 C18 A:0321 2.4 35.4 1.0 C21 A:0321 2.4 27.3 1.0 N27 A:0321 2.7 36.6 1.0 C17 A:0321 2.8 34.1 1.0 O19 A:0321 3.0 44.0 1.0 N A:ASP594 3.5 49.2 1.0 O A:HOH44 3.5 50.8 1.0 CE1 A:PHE583 3.6 54.1 1.0 C24 A:0321 3.6 34.8 1.0 C22 A:0321 3.6 29.6 1.0 CD2 A:LEU514 3.6 35.3 1.0 CZ A:PHE583 3.7 55.4 1.0 C16 A:0321 3.8 37.8 1.0 C A:GLY593 3.9 63.3 1.0 CA A:GLY593 4.0 59.8 1.0 CA A:ASP594 4.1 34.5 1.0 CB A:ASP594 4.1 53.7 1.0 C23 A:0321 4.1 24.6 1.0 C15 A:0321 4.4 37.5 1.0 S28 A:0321 4.4 52.0 1.0 F25 A:0321 4.7 33.0 1.0 O A:GLY593 4.7 69.0 1.0 CD1 A:PHE583 4.8 63.9 1.0 CG A:ASP594 4.8 76.6 1.0 NZ A:LYS483 4.8 32.4 1.0 C05 A:0321 4.9 42.7 1.0 CE2 A:PHE583 4.9 66.8 1.0 CE A:LYS483 5.0 32.7 1.0

G.Bollag, P.Hirth, J.Tsai, J.Zhang, P.N.Ibrahim, H.Cho, W.Spevak, C.Zhang, Y.Zhang, G.Habets, E.A.Burton, B.Wong, G.Tsang, B.L.West, B.Powell, R.Shellooe, A.Marimuthu, H.Nguyen, K.Y.Zhang, D.R.Artis, J.Schlessinger, F.Su, B.Higgins, R.Iyer, K.D'andrea, A.Koehler, M.Stumm, P.S.Lin, R.J.Lee, J.Grippo, I.Puzanov, K.B.Kim, A.Ribas, G.A.Mcarthur, J.A.Sosman, P.B.Chapman, K.T.Flaherty, X.Xu, K.L.Nathanson, K.Nolop. Clinical Efficacy of A Raf Inhibitor Needs Broad Target Blockade in Braf-Mutant Melanoma. Nature V. 467 596 2010.
ISSN: ISSN 0028-0836
PubMed: 20823850
DOI: 10.1038/NATURE09454