Fluorine in PDB 6opk: Phosphorylated ERK2 with Vertex-11E

All present enzymatic activity of Phosphorylated ERK2 with Vertex-11E:
2.7.11.24;

The structure of Phosphorylated ERK2 with Vertex-11E, PDB code: 6opk was solved by G.P.Vigers, J.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.986, 78.139, 152.601, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.1

The structure of Phosphorylated ERK2 with Vertex-11E also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Phosphorylated ERK2 with Vertex-11E (pdb code 6opk). 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 Phosphorylated ERK2 with Vertex-11E, PDB code: 6opk:

Fluorine binding site 1 out of 1 in the Phosphorylated ERK2 with Vertex-11E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Phosphorylated ERK2 with Vertex-11E within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:69.2 occ:1.00 F A:390401 0.0 69.2 1.0 C7 A:390401 1.3 71.6 1.0 C8 A:390401 2.3 62.7 1.0 C6 A:390401 2.4 57.3 1.0 CD A:LYS112 3.6 0.3 1.0 C9 A:390401 3.6 67.6 1.0 NZ A:LYS112 3.6 0.3 1.0 C5 A:390401 3.6 54.8 1.0 OD2 A:ASP109 3.9 80.5 1.0 C4 A:390401 4.1 61.9 1.0 O A:ILE29 4.2 54.1 1.0 CE A:LYS112 4.2 0.6 1.0 CG2 A:ILE29 4.4 68.6 1.0 CG A:ASP109 4.6 70.4 1.0 CG A:LYS112 4.8 90.2 1.0 CA A:THR108 4.9 71.7 1.0 N A:ASP109 4.9 75.3 1.0 CB A:LYS112 5.0 74.0 1.0 CL A:390401 5.0 68.2 1.0

L.M.Pegram, J.C.Liddle, Y.Xiao, M.Hoh, J.Rudolph, D.B.Iverson, G.P.Vigers, D.Smith, H.Zhang, W.Wang, J.G.Moffat, N.G.Ahn. Activation Loop Dynamics Are Controlled By Conformation-Selective Inhibitors of ERK2. Proc.Natl.Acad.Sci.Usa V. 116 15463 2019.
ISSN: ESSN 1091-6490
PubMed: 31311868
DOI: 10.1073/PNAS.1906824116