Fluorine in PDB 4u81: MEK1 Kinase Bound to Small Molecule Inhibitor G659

All present enzymatic activity of MEK1 Kinase Bound to Small Molecule Inhibitor G659:
2.7.12.2;

The structure of MEK1 Kinase Bound to Small Molecule Inhibitor G659, PDB code: 4u81 was solved by K.D.Robarge, M.H.Ultsch, C.Weismann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 2.70
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	82.083, 82.083, 129.480, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 21.8

The structure of MEK1 Kinase Bound to Small Molecule Inhibitor G659 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the MEK1 Kinase Bound to Small Molecule Inhibitor G659 (pdb code 4u81). 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 MEK1 Kinase Bound to Small Molecule Inhibitor G659, PDB code: 4u81:

Fluorine binding site 1 out of 1 in the MEK1 Kinase Bound to Small Molecule Inhibitor G659


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MEK1 Kinase Bound to Small Molecule Inhibitor G659 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:42.1 occ:1.00 F1 A:3EY502 0.0 42.1 1.0 C14 A:3EY502 1.4 44.6 1.0 C9 A:3EY502 2.4 43.0 1.0 C13 A:3EY502 2.4 36.7 1.0 N3 A:3EY502 2.7 38.1 1.0 OD1 A:ASP208 3.3 51.6 1.0 CD A:LYS97 3.4 48.7 1.0 CD1 A:ILE141 3.4 37.0 1.0 O1 A:3EY502 3.6 40.8 1.0 CE A:MET143 3.6 37.0 1.0 C10 A:3EY502 3.6 41.8 1.0 C12 A:3EY502 3.7 37.1 1.0 CG2 A:ILE141 3.7 36.4 1.0 CB A:ILE141 3.9 37.7 1.0 CE A:LYS97 4.0 47.7 1.0 C3 A:3EY502 4.0 30.3 1.0 C11 A:3EY502 4.1 34.1 1.0 NZ A:LYS97 4.1 37.2 1.0 CG1 A:ILE141 4.3 37.8 1.0 CG A:LYS97 4.4 43.9 1.0 CG A:ASP208 4.4 37.7 1.0 CB A:LYS97 4.4 40.8 1.0 C8 A:3EY502 4.5 40.4 1.0 SD A:MET143 4.5 41.8 1.0 CA A:ASP208 4.7 52.7 1.0 C4 A:3EY502 4.7 36.1 1.0 N A:ASP208 4.8 35.7 1.0 C15 A:3EY502 5.0 33.1 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