Fluorine in PDB 6oph: Phosphorylated ERK2 with Gdc-0994

All present enzymatic activity of Phosphorylated ERK2 with Gdc-0994:
2.7.11.24;

The structure of Phosphorylated ERK2 with Gdc-0994, PDB code: 6oph was solved by G.P.Vigers, D.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.59 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.070, 76.930, 151.760, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.3

The structure of Phosphorylated ERK2 with Gdc-0994 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Phosphorylated ERK2 with Gdc-0994 (pdb code 6oph). 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 Gdc-0994, PDB code: 6oph:

Fluorine binding site 1 out of 1 in the Phosphorylated ERK2 with Gdc-0994


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 Gdc-0994 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:72.3 occ:1.00 F31 A:6QB401 0.0 72.3 1.0 C29 A:6QB401 1.3 69.8 1.0 C28 A:6QB401 2.3 78.1 1.0 C30 A:6QB401 2.4 60.8 1.0 CL1 A:6QB401 3.0 0.9 1.0 CG2 A:VAL37 3.0 58.3 1.0 C A:GLU31 3.4 62.6 1.0 CA A:GLU31 3.4 61.8 1.0 N A:GLY32 3.6 61.4 1.0 C25 A:6QB401 3.6 60.0 1.0 C27 A:6QB401 3.6 65.6 1.0 N A:VAL37 3.7 41.1 1.0 CA A:MET36 3.8 49.2 1.0 O A:GLU31 3.8 63.9 1.0 N A:GLU31 3.9 62.5 1.0 C A:MET36 3.9 44.8 1.0 O A:GLY35 3.9 48.7 1.0 N A:MET36 4.0 46.3 1.0 C A:GLY35 4.1 51.5 1.0 O A:GLY30 4.1 57.6 1.0 C26 A:6QB401 4.1 68.9 1.0 C A:GLY30 4.2 54.3 1.0 CB A:VAL37 4.3 49.5 1.0 CA A:GLY32 4.5 53.6 1.0 CA A:VAL37 4.6 45.9 1.0 O A:MET36 4.7 45.9 1.0 CB A:GLU31 4.8 62.7 1.0 C21 A:6QB401 4.9 61.9 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