Fluorine in PDB 4fv1: Crystal Structure of the ERK2 Complexed with EK4

All present enzymatic activity of Crystal Structure of the ERK2 Complexed with EK4:
2.7.11.24;

The structure of Crystal Structure of the ERK2 Complexed with EK4, PDB code: 4fv1 was solved by Y.N.Kang, J.A.Stuckey, X.Xie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.35 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.750, 70.070, 60.330, 90.00, 109.95, 90.00
R / Rfree (%)	18 / 22.5

The binding sites of Fluorine atom in the Crystal Structure of the ERK2 Complexed with EK4 (pdb code 4fv1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the ERK2 Complexed with EK4, PDB code: 4fv1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the ERK2 Complexed with EK4


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 the ERK2 Complexed with EK4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.9 occ:1.00 F1 A:EK4401 0.0 40.9 1.0 C1 A:EK4401 1.3 38.9 1.0 F3 A:EK4401 2.1 40.2 1.0 F2 A:EK4401 2.1 39.3 1.0 C2 A:EK4401 2.4 34.3 1.0 H7 A:EK4401 2.4 33.2 0.0 C7 A:EK4401 2.7 33.1 1.0 C3 A:EK4401 3.6 31.8 1.0 O A:HOH630 3.6 40.7 1.0 O A:HOH629 3.7 35.3 1.0 O A:HOH560 3.7 25.2 1.0 O A:GLU31 3.8 59.0 1.0 H4 A:EK4401 4.0 32.0 0.0 C6 A:EK4401 4.1 31.9 1.0 CA A:GLY30 4.2 48.6 1.0 N A:GLU31 4.2 52.6 1.0 C A:GLY30 4.2 53.6 1.0 O A:HOH650 4.3 40.3 1.0 H19 A:EK4401 4.5 41.8 0.0 O A:HOH679 4.5 37.9 1.0 C A:GLU31 4.6 59.6 1.0 H12 A:EK4401 4.7 37.9 0.0 H6 A:EK4401 4.8 32.0 0.0 C4 A:EK4401 4.8 31.2 1.0 OD2 A:ASP109 4.8 33.8 1.0 O A:GLY30 4.9 52.2 1.0 N A:GLY30 4.9 47.9 1.0 H18 A:EK4401 4.9 42.9 0.0 CA A:GLU31 5.0 53.9 1.0 C5 A:EK4401 5.0 32.1 1.0 H9 A:EK4401 5.0 26.0 0.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the ERK2 Complexed with EK4


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 the ERK2 Complexed with EK4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.3 occ:1.00 F2 A:EK4401 0.0 39.3 1.0 C1 A:EK4401 1.3 38.9 1.0 F3 A:EK4401 2.1 40.2 1.0 F1 A:EK4401 2.1 40.9 1.0 C2 A:EK4401 2.4 34.3 1.0 H4 A:EK4401 2.9 32.0 0.0 C3 A:EK4401 3.0 31.8 1.0 C A:GLY30 3.2 53.6 1.0 CA A:GLY30 3.4 48.6 1.0 O A:GLY30 3.4 52.2 1.0 CG2 A:VAL37 3.4 41.2 1.0 CB A:VAL37 3.4 41.8 1.0 C7 A:EK4401 3.5 33.1 1.0 N A:GLY30 3.7 47.9 1.0 H7 A:EK4401 3.7 33.2 0.0 N A:GLU31 3.8 52.6 1.0 H19 A:EK4401 3.9 41.8 0.0 H18 A:EK4401 4.1 42.9 0.0 CG1 A:VAL37 4.3 41.5 1.0 C4 A:EK4401 4.3 31.2 1.0 O A:GLU31 4.3 59.0 1.0 CG2 A:ILE29 4.4 47.7 1.0 CA A:GLU31 4.5 53.9 1.0 CA A:VAL37 4.5 38.2 1.0 C A:ILE29 4.6 50.3 1.0 H9 A:EK4401 4.6 26.0 0.0 N A:VAL37 4.6 39.2 1.0 C6 A:EK4401 4.7 31.9 1.0 C A:GLU31 4.7 59.6 1.0 C23 A:EK4401 4.7 41.8 1.0 C22 A:EK4401 4.8 42.9 1.0 CB A:ILE29 4.9 47.5 1.0 O A:VAL37 5.0 42.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the ERK2 Complexed with EK4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the ERK2 Complexed with EK4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.2 occ:1.00 F3 A:EK4401 0.0 40.2 1.0 C1 A:EK4401 1.3 38.9 1.0 F1 A:EK4401 2.1 40.9 1.0 F2 A:EK4401 2.1 39.3 1.0 C2 A:EK4401 2.3 34.3 1.0 H19 A:EK4401 2.5 41.8 0.0 H4 A:EK4401 2.9 32.0 0.0 C3 A:EK4401 2.9 31.8 1.0 O A:HOH679 3.2 37.9 1.0 H9 A:EK4401 3.3 26.0 0.0 C23 A:EK4401 3.4 41.8 1.0 H11 A:EK4401 3.4 28.5 0.0 C7 A:EK4401 3.4 33.1 1.0 H12 A:EK4401 3.4 37.9 0.0 H7 A:EK4401 3.7 33.2 0.0 O A:HOH629 3.7 35.3 1.0 H18 A:EK4401 3.8 42.9 0.0 CG2 A:VAL37 3.8 41.2 1.0 O A:HOH560 3.8 25.2 1.0 N4 A:EK4401 3.9 28.3 1.0 C22 A:EK4401 4.0 42.9 1.0 C12 A:EK4401 4.1 26.0 1.0 C4 A:EK4401 4.2 31.2 1.0 C17 A:EK4401 4.3 37.9 1.0 C18 A:EK4401 4.3 40.0 1.0 O A:HOH630 4.4 40.7 1.0 C16 A:EK4401 4.4 35.5 1.0 CB A:VAL37 4.5 41.8 1.0 C6 A:EK4401 4.6 31.9 1.0 O A:GLU31 4.6 59.0 1.0 C13 A:EK4401 4.7 27.3 1.0 C15 A:EK4401 4.7 27.8 1.0 O2 A:EK4401 4.8 41.7 1.0 C5 A:EK4401 4.9 32.1 1.0

Y.N.Kang, J.A.Stuckey, X.Xie. Crystal Structure of the ERK2 Complexed with EK4 To Be Published.