Fluorine in PDB 7xc1: Crystal Structure of ERK2 with An Allosteric Inhibitor 3

All present enzymatic activity of Crystal Structure of ERK2 with An Allosteric Inhibitor 3:
2.7.11.24;

The structure of Crystal Structure of ERK2 with An Allosteric Inhibitor 3, PDB code: 7xc1 was solved by M.Yoshida, T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.33 / 2.09
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.653, 82.653, 275.074, 90, 90, 90
R / Rfree (%)	23 / 27.1

The structure of Crystal Structure of ERK2 with An Allosteric Inhibitor 3 also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3 (pdb code 7xc1). 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 Crystal Structure of ERK2 with An Allosteric Inhibitor 3, PDB code: 7xc1:

Fluorine binding site 1 out of 1 in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of ERK2 with An Allosteric Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:61.8 occ:0.80 F21 A:B8Z405 0.0 61.8 0.8 C20 A:B8Z405 1.3 62.6 0.8 C22 A:B8Z405 2.3 67.3 0.8 C19 A:B8Z405 2.4 67.1 0.8 H6 A:B8Z405 2.6 80.8 0.8 H5 A:B8Z405 2.6 80.5 0.8 O A:LEU222 2.9 53.4 1.0 CB A:ALA282 3.3 60.3 1.0 N A:ALA282 3.5 62.1 1.0 C23 A:B8Z405 3.6 71.5 0.8 CA A:ALA282 3.6 61.3 1.0 C18 A:B8Z405 3.6 64.5 0.8 CB A:LEU222 3.8 48.3 1.0 C A:LEU222 3.8 56.8 1.0 C A:ASN281 3.9 67.0 1.0 CA A:LEU222 4.0 51.4 1.0 CB A:PHE279 4.1 54.7 1.0 C17 A:B8Z405 4.1 69.9 0.8 CD2 A:LEU222 4.2 47.9 1.0 CB A:ASN281 4.3 69.7 1.0 O A:ASN281 4.4 66.7 1.0 CA A:ASN281 4.4 64.1 1.0 H11 A:B8Z405 4.4 85.9 0.8 N A:ASN281 4.5 65.1 1.0 H4 A:B8Z405 4.5 77.4 0.8 CD1 A:PHE279 4.5 57.0 1.0 CG A:LEU222 4.5 44.5 1.0 CA A:PHE279 4.6 58.5 1.0 CG A:PHE279 4.7 55.0 1.0 C A:PHE279 4.8 62.7 1.0 O A:PHE279 4.8 60.3 1.0 N A:SER223 5.0 53.2 1.0 O A:HOH517 5.0 54.2 1.0

M.Yoshida, T.Kinoshita. Structural Basis For ERK2 Allosteric Inhibitors. To Be Published.