Fluorine in PDB 4xj0: Crystal Structure of ERK2 in Complex with An Inhibitor 14K

All present enzymatic activity of Crystal Structure of ERK2 in Complex with An Inhibitor 14K:
2.7.11.24;

The structure of Crystal Structure of ERK2 in Complex with An Inhibitor 14K, PDB code: 4xj0 was solved by J.Yin, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.82 / 2.58
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.191, 83.191, 274.493, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 24.4

The structure of Crystal Structure of ERK2 in Complex with An Inhibitor 14K also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of ERK2 in Complex with An Inhibitor 14K (pdb code 4xj0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of ERK2 in Complex with An Inhibitor 14K, PDB code: 4xj0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of ERK2 in Complex with An Inhibitor 14K


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 in Complex with An Inhibitor 14K within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:98.7 occ:1.00 F31 A:41B401 0.0 98.7 1.0 C4 A:41B401 1.4 97.4 1.0 C3 A:41B401 2.4 99.0 1.0 C5 A:41B401 2.4 94.6 1.0 CL1 A:41B401 2.9 0.8 1.0 C2 A:41B401 3.6 95.7 1.0 C6 A:41B401 3.7 90.8 1.0 CD A:LYS54 3.7 81.9 1.0 O A:HOH572 3.8 66.8 1.0 CG2 A:VAL39 3.9 77.0 1.0 CG A:LYS54 4.0 74.7 1.0 C1 A:41B401 4.1 93.7 1.0 CG1 A:ILE56 4.2 74.7 1.0 CA A:GLY37 4.2 87.0 1.0 C A:GLY37 4.3 89.8 1.0 N A:MET38 4.4 85.1 1.0 CD1 A:ILE56 4.6 88.1 1.0 CB A:LYS54 4.8 62.2 1.0 O A:GLY37 4.8 90.1 1.0 O A:LYS55 4.9 72.0 1.0 C7 A:41B401 4.9 83.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of ERK2 in Complex with An Inhibitor 14K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of ERK2 in Complex with An Inhibitor 14K within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:94.5 occ:1.00 F31 B:41B401 0.0 94.5 1.0 C4 B:41B401 1.3 93.8 1.0 C3 B:41B401 2.4 96.4 1.0 C5 B:41B401 2.4 90.7 1.0 CL1 B:41B401 2.9 0.8 1.0 CD1 B:ILE56 3.2 93.2 1.0 CD B:LYS54 3.5 82.7 1.0 C6 B:41B401 3.6 89.0 1.0 C2 B:41B401 3.6 93.9 1.0 CG B:LYS54 3.7 77.9 1.0 CG2 B:VAL39 3.7 76.6 1.0 O B:HOH514 4.0 78.3 1.0 C1 B:41B401 4.1 91.9 1.0 CA B:GLY37 4.3 85.4 1.0 C B:GLY37 4.4 88.3 1.0 N B:MET38 4.5 85.8 1.0 CG1 B:ILE56 4.6 85.1 1.0 O B:LYS55 4.7 86.9 1.0 CB B:LYS54 4.7 76.8 1.0 O B:GLY37 4.8 87.0 1.0 C7 B:41B401 4.9 84.6 1.0 C B:MET38 4.9 86.9 1.0 O B:MET38 4.9 87.3 1.0 CE B:LYS54 5.0 85.1 1.0

L.Ren, J.Grina, D.Moreno, J.F.Blake, J.J.Gaudino, R.Garrey, A.T.Metcalf, M.Burkard, M.Martinson, K.Rasor, H.Chen, B.Dean, S.E.Gould, P.Pacheco, S.Shahidi-Latham, J.Yin, K.West, W.Wang, J.G.Moffat, J.B.Schwarz. Discovery of Highly Potent, Selective, and Efficacious Small Molecule Inhibitors of ERK1/2. J.Med.Chem. V. 58 1976 2015.
ISSN: ISSN 0022-2623
PubMed: 25603482
DOI: 10.1021/JM501921K