Fluorine in PDB 7m0v: Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib

All present enzymatic activity of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib:
2.7.11.1; 2.7.12.2;

The structure of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib, PDB code: 7m0v was solved by K.Li, G.Gonzalez Del-Pino, B.H.Ha, E.Park, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.30 / 3.16
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.144, 116.144, 129.886, 90, 90, 120
R / Rfree (%)	18.6 / 23.4

The structure of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib also contains other interesting chemical elements:

Iodine	(I)	1 atom
Magnesium	(Mg)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib (pdb code 7m0v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib, PDB code: 7m0v:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F803 b:106.7 occ:1.00 F17 B:EUI803 0.0 106.7 1.0 C12 B:EUI803 1.3 101.7 1.0 C11 B:EUI803 2.2 96.8 1.0 F16 B:EUI803 2.4 92.9 1.0 C13 B:EUI803 2.4 96.2 1.0 N B:SER212 3.0 100.9 1.0 CG1 B:VAL211 3.2 97.3 1.0 N B:VAL211 3.3 104.3 1.0 C10 B:EUI803 3.5 95.2 1.0 O B:PHE209 3.6 101.3 1.0 CD2 B:LEU115 3.6 79.0 1.0 C14 B:EUI803 3.6 94.5 1.0 C B:VAL211 3.7 100.1 1.0 CB B:SER212 3.8 96.4 1.0 CA B:VAL211 3.8 99.4 1.0 CA B:SER212 3.9 101.1 1.0 O B:SER212 3.9 100.6 1.0 CB B:VAL211 4.0 98.9 1.0 C15 B:EUI803 4.1 94.0 1.0 C B:GLY210 4.2 105.7 1.0 CD2 B:LEU215 4.3 87.8 1.0 C B:SER212 4.3 103.2 1.0 CA B:GLY210 4.4 103.5 1.0 CB B:LEU215 4.5 92.1 1.0 N9 B:EUI803 4.6 94.3 1.0 C B:PHE209 4.6 100.5 1.0 O B:VAL211 4.7 102.3 1.0 C4 B:EUI803 4.7 94.3 1.0 OG B:SER212 4.8 95.3 1.0 CG B:LEU215 4.9 90.1 1.0 CG B:LEU115 5.0 75.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F803 b:92.9 occ:1.00 F16 B:EUI803 0.0 92.9 1.0 C11 B:EUI803 1.3 96.8 1.0 C12 B:EUI803 2.3 101.7 1.0 F17 B:EUI803 2.4 106.7 1.0 C10 B:EUI803 2.4 95.2 1.0 C4 B:EUI803 2.6 94.3 1.0 N9 B:EUI803 2.8 94.3 1.0 C5 B:EUI803 3.0 92.8 1.0 CD2 B:LEU115 3.3 79.0 1.0 C13 B:EUI803 3.6 96.2 1.0 CG1 B:VAL211 3.6 97.3 1.0 C15 B:EUI803 3.6 94.0 1.0 C3 B:EUI803 3.7 95.1 1.0 O B:PHE209 3.7 101.3 1.0 C14 B:EUI803 4.1 94.5 1.0 C6 B:EUI803 4.2 93.3 1.0 CD1 B:ILE141 4.3 79.9 1.0 CD1 B:LEU118 4.4 79.4 1.0 CD2 B:LEU215 4.6 87.8 1.0 N B:VAL211 4.7 104.3 1.0 CB B:VAL211 4.7 98.9 1.0 C2 B:EUI803 4.7 88.7 1.0 CG B:LEU115 4.8 75.2 1.0 C B:PHE209 4.8 100.5 1.0 C1 B:EUI803 4.9 91.6 1.0 C18 B:EUI803 5.0 92.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F803 b:97.5 occ:1.00 F7 B:EUI803 0.0 97.5 1.0 C6 B:EUI803 1.3 93.3 1.0 C1 B:EUI803 2.4 91.6 1.0 C5 B:EUI803 2.4 92.8 1.0 N9 B:EUI803 2.9 94.3 1.0 OD1 B:ASP208 3.3 96.5 1.0 CD B:LYS97 3.4 88.4 1.0 C2 B:EUI803 3.7 88.7 1.0 C4 B:EUI803 3.7 94.3 1.0 CG2 B:ILE141 3.8 78.0 1.0 CD1 B:ILE141 3.9 79.9 1.0 CE B:MET143 3.9 98.3 1.0 SD B:MET143 3.9 87.2 1.0 CG B:ASP208 4.1 96.2 1.0 CB B:ILE141 4.1 75.5 1.0 C3 B:EUI803 4.2 95.1 1.0 C10 B:EUI803 4.3 95.2 1.0 CB B:LYS97 4.3 80.7 1.0 SG B:CYS207 4.3 83.0 0.4 CG B:LYS97 4.4 83.2 1.0 NZ B:LYS97 4.5 104.9 1.0 CE B:LYS97 4.5 99.7 1.0 O20 B:EUI803 4.5 93.9 1.0 OD2 B:ASP208 4.5 109.2 1.0 CG1 B:ILE141 4.6 77.8 1.0 CA B:ASP208 4.7 90.6 1.0 N B:ASP208 4.8 88.1 1.0

K.Li, G.Gonzalez Del-Pino, B.H.Ha, E.Park, M.J.Eck. Crystal Structure of the Braf:MEK1 Kinases in Complex with Amppnp and Cobimetinib To Be Published.