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

Enzymatic activity of Human ERK2 with ERK1/2 Inhibitor, AZD0364.

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

Protein crystallography data

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

Fluorine Binding Sites:

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 6slg

Go back to Fluorine Binding Sites List in 6slg
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 6slg

Go back to Fluorine Binding Sites List in 6slg
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

Reference:

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
Page generated: Fri Aug 2 01:45:22 2024

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