Fluorine in PDB 5k4i: Crystal Structure of ERK2 in Complex with Compound 22

All present enzymatic activity of Crystal Structure of ERK2 in Complex with Compound 22:
2.7.11.24;

The structure of Crystal Structure of ERK2 in Complex with Compound 22, PDB code: 5k4i 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)	41.02 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.668, 71.333, 119.529, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.2

The structure of Crystal Structure of ERK2 in Complex with Compound 22 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of ERK2 in Complex with Compound 22 (pdb code 5k4i). 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 Crystal Structure of ERK2 in Complex with Compound 22, PDB code: 5k4i:

Fluorine binding site 1 out of 1 in the Crystal Structure of ERK2 in Complex with Compound 22


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 Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:66.7 occ:1.00 F31 A:6QB401 0.0 66.7 1.0 C29 A:6QB401 1.3 63.3 1.0 C28 A:6QB401 2.4 65.8 1.0 C30 A:6QB401 2.4 59.9 1.0 CL1 A:6QB401 2.9 0.1 1.0 CA A:GLU33 3.3 36.5 1.0 C A:GLU33 3.3 44.8 1.0 CG2 A:VAL39 3.5 34.3 1.0 N A:GLU33 3.5 35.6 1.0 N A:GLY34 3.5 41.5 1.0 O A:GLY32 3.6 31.9 1.0 C25 A:6QB401 3.6 48.1 1.0 C27 A:6QB401 3.6 66.1 1.0 C A:GLY32 3.7 37.0 1.0 O A:GLU33 3.7 44.0 1.0 C26 A:6QB401 4.1 56.5 1.0 N A:VAL39 4.2 26.8 1.0 CA A:GLY34 4.3 38.5 1.0 CB A:VAL39 4.3 32.7 1.0 O2 A:EDO402 4.4 44.5 1.0 O A:GLY37 4.5 35.5 1.0 CA A:MET38 4.6 29.7 1.0 C A:MET38 4.6 31.4 1.0 CA A:GLY32 4.7 37.9 1.0 CB A:GLU33 4.7 36.1 1.0 C2 A:EDO402 4.8 45.8 1.0 C A:GLY37 4.9 34.2 1.0 C21 A:6QB401 4.9 41.2 1.0 N A:MET38 4.9 30.3 1.0 CA A:VAL39 4.9 27.0 1.0

J.F.Blake, M.Burkard, J.Chan, H.Chen, K.J.Chou, D.Diaz, D.A.Dudley, J.J.Gaudino, S.E.Gould, J.Grina, T.Hunsaker, L.Liu, M.Martinson, D.Moreno, L.Mueller, C.Orr, P.Pacheco, A.Qin, K.Rasor, L.Ren, K.Robarge, S.Shahidi-Latham, J.Stults, F.Sullivan, W.Wang, J.Yin, A.Zhou, M.Belvin, M.Merchant, J.Moffat, J.B.Schwarz. Discovery of (S)-1-(1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl) -4-(2-((1-Methyl-1H-Pyrazol-5-Yl)Amino)Pyrimidin-4-Yl) Pyridin-2(1H)-One (Gdc-0994), An Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem. V. 59 5650 2016.
ISSN: ISSN 0022-2623
PubMed: 27227380
DOI: 10.1021/ACS.JMEDCHEM.6B00389