Fluorine in PDB 6slg: Human ERK2 with ERK1/2 Inhibitor, AZD0364.

All present enzymatic activity of Human ERK2 with ERK1/2 Inhibitor, AZD0364.:
2.7.11.24;

The structure of Human ERK2 with ERK1/2 Inhibitor, AZD0364., PDB code: 6slg was solved by J.Breed, C.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.35 / 1.33
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.720, 70.510, 60.420, 90.00, 109.91, 90.00
R / Rfree (%)	20.6 / 22.8

The binding sites of Fluorine atom in the Human ERK2 with ERK1/2 Inhibitor, AZD0364. (pdb code 6slg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human ERK2 with ERK1/2 Inhibitor, AZD0364., PDB code: 6slg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human ERK2 with ERK1/2 Inhibitor, AZD0364.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human ERK2 with ERK1/2 Inhibitor, AZD0364. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.2 occ:1.00 F1 A:LHZ401 0.0 40.2 1.0 C17 A:LHZ401 1.4 34.7 1.0 C18 A:LHZ401 2.4 33.5 1.0 C16 A:LHZ401 2.4 32.0 1.0 F A:LHZ401 2.7 34.4 1.0 N A:GLY37 2.8 35.6 1.0 CA A:GLY37 3.1 34.5 1.0 CA A:GLY34 3.4 38.7 1.0 C A:TYR36 3.5 41.7 1.0 C15 A:LHZ401 3.6 29.7 1.0 C19 A:LHZ401 3.6 30.6 1.0 C A:GLY37 3.6 37.7 1.0 O A:GLY37 3.7 38.1 1.0 N A:GLY34 3.8 38.7 1.0 CD2 A:TYR36 3.8 39.8 1.0 N A:TYR36 3.8 41.1 1.0 C A:GLY34 3.8 43.7 1.0 CE2 A:TYR36 3.9 40.3 1.0 CG A:TYR36 3.9 39.3 1.0 CA A:TYR36 4.1 39.3 1.0 C14 A:LHZ401 4.1 28.1 1.0 O A:TYR36 4.1 41.4 1.0 CZ A:TYR36 4.2 44.6 1.0 CD1 A:TYR36 4.2 40.6 1.0 N A:ALA35 4.2 41.8 1.0 O A:GLY34 4.3 42.8 1.0 CE1 A:TYR36 4.3 39.9 1.0 N A:MET38 4.5 33.1 1.0 CB A:TYR36 4.6 39.5 1.0 C A:GLU33 4.9 41.9 1.0 OH A:TYR36 4.9 43.9 1.0 C A:ALA35 5.0 45.9 1.0

Fluorine binding site 2 out of 2 in the Human ERK2 with ERK1/2 Inhibitor, AZD0364.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human ERK2 with ERK1/2 Inhibitor, AZD0364. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.4 occ:1.00 F A:LHZ401 0.0 34.4 1.0 C18 A:LHZ401 1.4 33.5 1.0 C17 A:LHZ401 2.3 34.7 1.0 C19 A:LHZ401 2.4 30.6 1.0 F1 A:LHZ401 2.7 40.2 1.0 C A:GLY37 3.2 37.7 1.0 N A:MET38 3.4 33.1 1.0 O A:GLY37 3.4 38.1 1.0 C16 A:LHZ401 3.6 32.0 1.0 N A:GLY34 3.6 38.7 1.0 C14 A:LHZ401 3.6 28.1 1.0 CA A:GLY37 3.7 34.5 1.0 CD A:LYS54 3.9 34.1 1.0 CA A:MET38 3.9 32.6 1.0 CG2 A:VAL39 4.0 38.5 1.0 C12 A:LHZ401 4.0 33.6 1.0 CG A:LYS54 4.1 32.4 1.0 C15 A:LHZ401 4.1 29.7 1.0 C A:MET38 4.1 38.8 1.0 C A:GLU33 4.2 41.9 1.0 CA A:GLY34 4.2 38.7 1.0 N A:GLY37 4.3 35.6 1.0 N A:VAL39 4.3 35.1 1.0 CA A:GLU33 4.4 38.6 1.0 O1 A:LHZ401 4.4 30.8 1.0 O A:LYS55 4.7 32.1 1.0 O A:MET38 4.8 39.5 1.0 C13 A:LHZ401 4.9 25.8 1.0 C11 A:LHZ401 4.9 28.8 1.0 O A:GLU33 4.9 40.3 1.0

R.A.Ward, M.J.Anderton, P.A.Bethel, J.Breed, C.Cook, E.Davies, A.Dobson, Z.Dong, G.Fairley, P.Farrington, L.J.Feron, V.Flemington, F.D.Gibbons, M.A.Graham, R.D.R.Greenwood, L.Hanson, P.Hopcroft, R.Howells, J.Hudson, M.James, C.D.Jones, C.Jones, Y.Li, S.Lamont, R.J.Lewis, N.A.Lindsay, J.F.Mccabe, T.M.Mcguire, P.B.Rawlins, K.Roberts, L.Sandin, I.Simpson, S.Swallow, J.Tang, G.Tomkinson, M.Tonge, Z.Wang, B.Zhai. Discovery of A Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Non-Small Cell Lung Cancer (Nsclc). J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31710489
DOI: 10.1021/ACS.JMEDCHEM.9B01295