Fluorine in PDB 3wig: Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp

All present enzymatic activity of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp:
2.7.12.2;

The structure of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp, PDB code: 3wig was solved by C.M.Lukacs, C.Janson, V.Schuck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.37 / 2.70
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.366, 136.366, 59.764, 90.00, 90.00, 120.00
R / Rfree (%)	29 / 31.1

The structure of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	5 atoms

The binding sites of Fluorine atom in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp (pdb code 3wig). 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 Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp, PDB code: 3wig:

Fluorine binding site 1 out of 1 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:54.9 occ:1.00 F33 A:CHU403 0.0 54.9 1.0 C22 A:CHU403 1.3 50.5 1.0 C23 A:CHU403 2.3 50.1 1.0 C14 A:CHU403 2.4 50.3 1.0 N27 A:CHU403 2.7 51.2 1.0 C13 A:CHU403 2.9 49.6 1.0 CA A:ILE217 3.1 42.9 1.0 OD1 A:ASN222 3.2 51.8 1.0 N24 A:CHU403 3.6 51.3 1.0 C26 A:CHU403 3.7 49.1 1.0 SD A:MET220 3.7 52.1 1.0 CG1 A:ILE217 3.7 41.5 1.0 N A:ILE217 3.7 43.7 1.0 CB A:ILE217 3.8 41.9 1.0 O A:ILE217 3.9 43.3 1.0 CB A:MET220 3.9 47.2 1.0 O A:LEU216 3.9 43.4 1.0 C A:ILE217 4.0 43.7 1.0 CG A:MET220 4.0 48.8 1.0 C A:LEU216 4.1 44.0 1.0 C25 A:CHU403 4.1 50.7 1.0 CG2 A:ILE217 4.1 37.6 1.0 CG A:ASN222 4.2 51.3 1.0 C8 A:CHU403 4.3 47.9 1.0 S28 A:CHU403 4.3 51.2 1.0 C12 A:CHU403 4.7 48.4 1.0 O32 A:CHU403 4.7 50.2 1.0 CE A:MET220 4.8 49.7 1.0 CB A:ASN222 4.9 50.5 1.0

P.Lito, A.Saborowski, J.Yue, M.Solomon, E.Joseph, S.Gadal, M.Saborowski, E.Kastenhuber, C.Fellmann, K.Ohara, K.Morikami, T.Miura, C.Lukacs, N.Ishii, S.Lowe, N.Rosen. Disruption of Craf-Mediated Mek Activation Is Required For Effective Mek Inhibition in Kras Mutant Tumors Cancer Cell V. 25 697 2014.
ISSN: ISSN 1535-6108
PubMed: 24746704
DOI: 10.1016/J.CCR.2014.03.011