Fluorine in PDB 3os3: Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp

All present enzymatic activity of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp:
2.7.12.2;

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp, PDB code: 3os3 was solved by C.M.Lukacs, C.Janson, V.Schuck, C.Belunis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.57 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.998, 72.998, 131.505, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp (pdb code 3os3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp, PDB code: 3os3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:60.0 occ:1.00 F8 A:3OS400 0.0 60.0 1.0 C7 A:3OS400 1.3 59.5 1.0 C9 A:3OS400 2.4 57.5 1.0 C6 A:3OS400 2.4 61.1 1.0 F10 A:3OS400 2.7 57.1 1.0 C19 A:3OS400 2.8 64.5 1.0 CA A:GLY210 3.3 49.7 1.0 N A:VAL211 3.3 46.2 1.0 N A:SER212 3.5 42.6 1.0 O A:PHE209 3.6 50.8 1.0 C5 A:3OS400 3.7 60.7 1.0 C1 A:3OS400 3.7 56.2 1.0 CD2 A:LEU215 3.7 43.2 1.0 N20 A:3OS400 3.7 70.8 1.0 CG A:LEU215 3.8 41.6 1.0 CB A:LEU215 3.8 41.6 1.0 C A:GLY210 3.8 48.5 1.0 O A:SER212 3.9 43.0 1.0 CG1 A:ILE216 3.9 46.3 1.0 C4 A:3OS400 4.2 57.7 1.0 CB A:SER212 4.2 45.1 1.0 N A:GLY210 4.2 50.9 1.0 CA A:SER212 4.2 42.9 1.0 C A:PHE209 4.3 51.3 1.0 C A:SER212 4.4 42.8 1.0 CA A:VAL211 4.5 43.0 1.0 C A:VAL211 4.5 44.1 1.0 CG1 A:VAL211 4.6 33.2 1.0 N A:ILE216 4.6 42.8 1.0 CD1 A:ILE216 4.6 46.5 1.0 C A:LEU215 4.7 43.1 1.0 N2 A:3OS400 4.9 50.4 1.0 CA A:LEU215 4.9 43.7 1.0 O21 A:3OS400 4.9 72.9 1.0

Fluorine binding site 2 out of 3 in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:57.1 occ:1.00 F10 A:3OS400 0.0 57.1 1.0 C9 A:3OS400 1.3 57.5 1.0 C7 A:3OS400 2.3 59.5 1.0 C1 A:3OS400 2.4 56.2 1.0 F8 A:3OS400 2.7 60.0 1.0 N2 A:3OS400 2.9 50.4 1.0 C11 A:3OS400 3.0 45.3 1.0 O A:PHE209 3.1 50.8 1.0 C3 A:3OS400 3.2 47.3 1.0 CG1 A:VAL211 3.4 33.2 1.0 C6 A:3OS400 3.6 61.1 1.0 C4 A:3OS400 3.7 57.7 1.0 CD2 A:LEU215 3.9 43.2 1.0 CD2 A:LEU115 3.9 48.6 1.0 N A:VAL211 3.9 46.2 1.0 C5 A:3OS400 4.1 60.7 1.0 C12 A:3OS400 4.2 41.9 1.0 C A:PHE209 4.2 51.3 1.0 CB A:VAL211 4.3 42.1 1.0 N A:SER212 4.5 42.6 1.0 C17 A:3OS400 4.5 47.3 1.0 CA A:VAL211 4.6 43.0 1.0 CA A:GLY210 4.6 49.7 1.0 C A:GLY210 4.8 48.5 1.0 CG A:LEU215 4.8 41.6 1.0 C19 A:3OS400 4.8 64.5 1.0 CD1 A:ILE141 4.8 39.8 1.0 C25 A:3OS400 4.9 57.5 1.0 N A:GLY210 4.9 50.9 1.0 CB A:SER212 4.9 45.1 1.0 C A:VAL211 5.0 44.1 1.0

Fluorine binding site 3 out of 3 in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:48.4 occ:1.00 F18 A:3OS400 0.0 48.4 1.0 C17 A:3OS400 1.3 47.3 1.0 C16 A:3OS400 2.4 43.7 1.0 C3 A:3OS400 2.4 47.3 1.0 N2 A:3OS400 2.7 50.4 1.0 CD1 A:ILE141 3.3 39.8 1.0 CG2 A:ILE141 3.3 39.3 1.0 O26 A:3OS400 3.5 57.6 1.0 CD A:LYS97 3.6 50.3 1.0 OD1 A:ASP208 3.6 52.4 1.0 C13 A:3OS400 3.6 43.7 1.0 C11 A:3OS400 3.6 45.3 1.0 CB A:ILE141 3.8 42.6 1.0 CE A:MET143 3.9 50.8 1.0 C1 A:3OS400 4.1 56.2 1.0 C12 A:3OS400 4.1 41.9 1.0 NZ A:LYS97 4.2 45.6 1.0 CG1 A:ILE141 4.2 41.5 1.0 CE A:LYS97 4.3 50.0 1.0 SD A:MET143 4.5 53.5 1.0 CG A:LYS97 4.5 49.0 1.0 C25 A:3OS400 4.5 57.5 1.0 CB A:LYS97 4.6 48.4 1.0 CG A:ASP208 4.6 54.3 1.0 CA A:ASP208 4.8 54.0 1.0 C14 A:3OS400 4.8 44.2 1.0 N A:ASP208 4.8 52.2 1.0 C4 A:3OS400 4.9 57.7 1.0

Y.Isshiki, Y.Kohchi, H.Iikura, Y.Matsubara, K.Asoh, T.Murata, M.Kohchi, E.Mizuguchi, S.Tsujii, K.Hattori, T.Miura, Y.Yoshimura, S.Aida, M.Miwa, R.Saitoh, N.Murao, H.Okabe, C.Belunis, C.Janson, C.Lukacs, V.Schuck, N.Shimma. Design and Synthesis of Novel Allosteric Mek Inhibitor CH4987655 As An Orally Available Anticancer Agent. Bioorg.Med.Chem.Lett. V. 21 1795 2011.
ISSN: ISSN 0960-894X
PubMed: 21316218
DOI: 10.1016/J.BMCL.2011.01.062