Fluorine in PDB 4u80: Mek 1 Kinase Bound to G799

All present enzymatic activity of Mek 1 Kinase Bound to G799:
2.7.12.2;

The structure of Mek 1 Kinase Bound to G799, PDB code: 4u80 was solved by M.H.Ultsch, K.D.Robarge, C.Weismann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.67 / 2.80
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	81.899, 81.899, 129.240, 90.00, 90.00, 120.00
R / Rfree (%)	16.5 / 22.4

The structure of Mek 1 Kinase Bound to G799 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Mek 1 Kinase Bound to G799 (pdb code 4u80). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Mek 1 Kinase Bound to G799, PDB code: 4u80:

Fluorine binding site 1 out of 1 in the Mek 1 Kinase Bound to G799


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mek 1 Kinase Bound to G799 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:50.6 occ:1.00 F1 A:3EX502 0.0 50.6 1.0 C15 A:3EX502 1.3 56.7 1.0 C14 A:3EX502 2.4 55.9 1.0 C10 A:3EX502 2.4 57.2 1.0 N3 A:3EX502 2.7 52.3 1.0 OD1 A:ASP208 3.2 64.0 1.0 CE A:LYS97 3.4 61.9 1.0 CD A:LYS97 3.5 58.2 1.0 CE A:MET143 3.5 57.4 1.0 CD1 A:ILE141 3.6 45.0 1.0 C11 A:3EX502 3.6 56.9 1.0 C13 A:3EX502 3.6 53.8 1.0 O2 A:3EX502 3.8 81.1 1.0 CG2 A:ILE141 3.9 43.8 1.0 CB A:ILE141 4.0 53.6 1.0 C6 A:3EX502 4.1 49.3 1.0 C12 A:3EX502 4.1 52.9 1.0 SD A:MET143 4.2 50.9 1.0 CB A:LYS97 4.3 48.8 1.0 CG A:ASP208 4.3 64.4 1.0 CG1 A:ILE141 4.4 45.8 1.0 CG A:LYS97 4.5 52.5 1.0 CA A:ASP208 4.6 40.5 1.0 N A:ASP208 4.6 39.8 1.0 C8 A:3EX502 4.8 73.8 1.0 NZ A:LYS97 4.8 59.7 1.0 C7 A:3EX502 4.8 56.1 1.0 C16 A:3EX502 4.9 47.6 1.0

K.D.Robarge, W.Lee, C.Eigenbrot, M.Ultsch, C.Wiesmann, R.Heald, S.Price, J.Hewitt, P.Jackson, P.Savy, B.Burton, E.F.Choo, J.Pang, J.Boggs, A.Yang, X.Yang, M.Baumgardner. Structure Based Design of Novel 6,5 Heterobicyclic Mitogen-Activated Protein Kinase Kinase (Mek) Inhibitors Leading to the Discovery of Imidazo[1,5-A] Pyrazine G-479. Bioorg.Med.Chem.Lett. V. 24 4714 2014.
ISSN: ESSN 1464-3405
PubMed: 25193232
DOI: 10.1016/J.BMCL.2014.08.008