Fluorine in PDB 4xv1: B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904

All present enzymatic activity of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904:
2.7.11.1;

The structure of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904, PDB code: 4xv1 was solved by Y.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.96 / 2.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.331, 104.817, 110.228, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 27.3

The binding sites of Fluorine atom in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904 (pdb code 4xv1). 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 PLX7904, PDB code: 4xv1:
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 PLX7904


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 PLX7904 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:74.8 occ:1.00 F46 A:904801 0.0 74.8 1.0 C11 A:904801 1.3 74.8 1.0 C10 A:904801 2.4 76.1 1.0 C4 A:904801 2.4 76.5 1.0 N6 A:904801 2.7 77.4 1.0 C3 A:904801 2.8 77.8 1.0 O35 A:904801 3.0 81.5 1.0 OD1 A:ASP594 3.1 72.3 1.0 O A:HOH901 3.1 60.4 1.0 CD2 A:LEU514 3.6 31.7 1.0 C32 A:904801 3.6 78.2 1.0 C42 A:904801 3.6 80.3 1.0 N A:ASP594 3.7 62.5 1.0 CE2 A:PHE583 3.7 64.9 1.0 C2 A:904801 3.8 76.9 1.0 CZ A:PHE583 3.9 66.2 1.0 CG A:ASP594 4.0 72.3 1.0 CA A:GLY593 4.1 50.9 1.0 C44 A:904801 4.1 76.1 1.0 C A:GLY593 4.2 56.8 1.0 C8 A:904801 4.3 75.3 1.0 CA A:ASP594 4.4 66.1 1.0 S1 A:904801 4.4 89.3 1.0 CB A:ASP594 4.5 69.1 1.0 F47 A:904801 4.7 81.0 1.0 C5 A:904801 4.9 77.7 1.0 CD2 A:PHE583 4.9 64.8 1.0 OD2 A:ASP594 4.9 73.1 1.0 NZ A:LYS483 5.0 60.7 1.0 C48 A:904801 5.0 0.1 1.0

Fluorine binding site 2 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904


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 PLX7904 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:81.0 occ:1.00 F47 A:904801 0.0 81.0 1.0 C32 A:904801 1.3 78.2 1.0 C44 A:904801 2.3 76.1 1.0 C4 A:904801 2.4 76.5 1.0 C3 A:904801 2.8 77.8 1.0 C2 A:904801 3.2 76.9 1.0 C8 A:904801 3.3 75.3 1.0 CB A:ALA481 3.4 30.4 1.0 O35 A:904801 3.6 81.5 1.0 C42 A:904801 3.6 80.3 1.0 C11 A:904801 3.6 74.8 1.0 CG1 A:VAL471 3.8 55.0 1.0 C A:ALA481 3.8 39.6 1.0 O A:ALA481 3.8 44.2 1.0 OG1 A:THR529 3.8 37.0 1.0 N A:LYS483 3.9 42.0 1.0 CB A:LYS483 4.0 45.6 1.0 C10 A:904801 4.1 76.1 1.0 N A:VAL482 4.1 41.0 1.0 C A:VAL482 4.2 42.1 1.0 CA A:ALA481 4.3 35.5 1.0 C5 A:904801 4.3 77.7 1.0 CA A:LYS483 4.3 45.1 1.0 N13 A:904801 4.4 80.7 1.0 CG2 A:VAL471 4.4 50.3 1.0 CA A:VAL482 4.5 40.6 1.0 CG2 A:THR529 4.6 26.2 1.0 CB A:VAL471 4.7 52.9 1.0 O A:ILE527 4.7 33.7 1.0 O A:VAL482 4.7 43.9 1.0 F46 A:904801 4.7 74.8 1.0 CB A:THR529 4.9 35.2 1.0 C12 A:904801 4.9 78.5 1.0

C.Zhang, W.Spevak, Y.Zhang, E.A.Burton, Y.Ma, G.Habets, J.Zhang, J.Lin, T.Ewing, B.Matusow, G.Tsang, A.Marimuthu, H.Cho, G.Wu, W.Wang, D.Fong, H.Nguyen, S.Shi, P.Womack, M.Nespi, R.Shellooe, H.Carias, B.Powell, E.Light, L.Sanftner, J.Walters, J.Tsai, B.L.West, G.Visor, H.Rezaei, P.S.Lin, K.Nolop, P.N.Ibrahim, P.Hirth, G.Bollag. Raf Inhibitors That Evade Paradoxical Mapk Pathway Activation. Nature V. 526 583 2015.
ISSN: ESSN 1476-4687
PubMed: 26466569
DOI: 10.1038/NATURE14982