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Fluorine in PDB 4o6e: Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2

Enzymatic activity of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2

All present enzymatic activity of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2:
2.7.11.24;

Protein crystallography data

The structure of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2, PDB code: 4o6e 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) 46.67 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.850, 65.766, 52.654, 90.00, 95.00, 90.00
R / Rfree (%) 18 / 22.3

Other elements in 4o6e:

The structure of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 (pdb code 4o6e). 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 Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2, PDB code: 4o6e:

Fluorine binding site 1 out of 1 in 4o6e

Go back to Fluorine Binding Sites List in 4o6e
Fluorine binding site 1 out of 1 in the Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.6
occ:1.00
 F32 A:2SH401 0.0 53.6 1.0
C3 A:2SH401 1.4 52.2 1.0
C4 A:2SH401 2.4 53.7 1.0
C2 A:2SH401 2.4 48.8 1.0
CL1 A:2SH401 3.0 60.7 1.0
O A:GLY37 3.2 34.3 1.0
N A:GLY34 3.2 34.5 1.0
C A:GLY37 3.3 35.3 1.0
O A:HOH592 3.5 37.1 1.0
CA A:GLY34 3.6 34.0 1.0
C5 A:2SH401 3.6 48.9 1.0
C1 A:2SH401 3.7 45.1 1.0
CA A:GLY37 3.7 30.7 1.0
C A:GLU33 3.8 36.5 1.0
N A:MET38 3.9 31.5 1.0
C6 A:2SH401 4.1 43.2 1.0
CA A:GLU33 4.2 31.3 1.0
N A:GLY37 4.3 30.2 1.0
CG2 A:VAL39 4.3 28.9 1.0
CA A:MET38 4.4 31.4 1.0
C A:GLY34 4.6 37.8 1.0
O A:GLU33 4.6 36.1 1.0
C A:MET38 4.7 34.6 1.0
CD A:LYS54 4.7 42.8 1.0
N A:VAL39 4.8 29.3 1.0
CG A:LYS54 4.8 36.1 1.0

Reference:

J.F.Blake, J.J.Gaudino, J.De Meese, P.Mohr, M.Chicarelli, H.Tian, R.Garrey, A.Thomas, C.S.Siedem, M.B.Welch, G.Kolakowski, R.Kaus, M.Burkard, M.Martinson, H.Chen, B.Dean, D.A.Dudley, S.E.Gould, P.Pacheco, S.Shahidi-Latham, W.Wang, K.West, J.Yin, J.Moffat, J.B.Schwarz. Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2. Bioorg.Med.Chem.Lett. V. 24 2635 2014.
ISSN: ISSN 0960-894X
PubMed: 24813737
DOI: 10.1016/J.BMCL.2014.04.068
Page generated: Sun Dec 13 12:09:26 2020

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