Fluorine in PDB 4nus: RSK2 N-Terminal Kinase in Complex with LJH685

All present enzymatic activity of RSK2 N-Terminal Kinase in Complex with LJH685:
2.7.11.1;

The structure of RSK2 N-Terminal Kinase in Complex with LJH685, PDB code: 4nus was solved by B.A.Appleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.74 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.271, 62.812, 117.244, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.1

The binding sites of Fluorine atom in the RSK2 N-Terminal Kinase in Complex with LJH685 (pdb code 4nus). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the RSK2 N-Terminal Kinase in Complex with LJH685, PDB code: 4nus:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the RSK2 N-Terminal Kinase in Complex with LJH685


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of RSK2 N-Terminal Kinase in Complex with LJH685 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:43.0 occ:1.00 F1 A:2NK1001 0.0 43.0 1.0 C9 A:2NK1001 1.4 40.7 1.0 C8 A:2NK1001 2.4 38.3 1.0 C10 A:2NK1001 2.4 40.7 1.0 OD1 A:ASP211 2.8 51.4 1.0 O1 A:2NK1001 2.9 43.0 1.0 CB A:THR210 3.4 41.4 1.0 CG1 A:VAL131 3.5 35.9 1.0 C11 A:2NK1001 3.6 40.6 1.0 C6 A:2NK1001 3.6 39.3 1.0 CG2 A:THR210 3.7 31.4 1.0 CG2 A:VAL131 3.7 36.6 1.0 CA A:THR210 3.7 41.0 1.0 N A:ASP211 3.8 41.3 1.0 CB A:VAL131 3.9 36.7 1.0 CG A:ASP211 4.0 50.8 1.0 CD2 A:LEU147 4.0 42.3 1.0 C12 A:2NK1001 4.1 39.5 1.0 C A:THR210 4.3 45.7 1.0 CE2 A:PHE212 4.5 42.0 1.0 OG1 A:THR210 4.6 49.9 1.0 F2 A:2NK1001 4.7 44.5 1.0 CG A:LEU147 4.7 41.1 1.0 CB A:ASP211 4.7 43.1 1.0 CD1 A:LEU147 4.8 42.0 1.0 CB A:LEU147 4.8 37.0 1.0 CD2 A:PHE212 4.8 39.2 1.0 C5 A:2NK1001 4.9 38.4 1.0 CA A:ASP211 4.9 40.6 1.0 OD2 A:ASP211 4.9 55.1 1.0 N A:THR210 5.0 40.5 1.0

Fluorine binding site 2 out of 2 in the RSK2 N-Terminal Kinase in Complex with LJH685


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of RSK2 N-Terminal Kinase in Complex with LJH685 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:44.5 occ:1.00 F2 A:2NK1001 0.0 44.5 1.0 C11 A:2NK1001 1.4 40.6 1.0 C10 A:2NK1001 2.3 40.7 1.0 C12 A:2NK1001 2.3 39.5 1.0 O1 A:2NK1001 2.6 43.0 1.0 CD A:LYS100 3.3 52.7 1.0 CZ A:PHE212 3.3 41.0 1.0 CG2 A:VAL82 3.4 50.0 1.0 CB A:LYS100 3.5 47.1 1.0 C9 A:2NK1001 3.6 40.7 1.0 C6 A:2NK1001 3.6 39.3 1.0 CE A:LYS100 3.8 49.8 1.0 NZ A:LYS100 3.8 49.5 1.0 CG A:LYS100 3.8 48.6 1.0 CE2 A:PHE212 3.9 42.0 1.0 C8 A:2NK1001 4.1 38.3 1.0 CE1 A:PHE212 4.2 42.6 1.0 CG1 A:VAL82 4.3 49.7 1.0 CD1 A:LEU147 4.4 42.0 1.0 CB A:VAL82 4.4 51.6 1.0 CA A:LYS100 4.6 46.2 1.0 C17 A:2NK1001 4.7 47.6 1.0 F1 A:2NK1001 4.7 43.0 1.0 C16 A:2NK1001 4.8 49.6 1.0 C5 A:2NK1001 4.9 38.4 1.0 C7 A:2NK1001 4.9 43.4 1.0 CE2 A:PHE79 5.0 78.3 1.0

I.Aronchik, B.A.Appleton, S.E.Basham, K.Crawford, M.Del Rosario, L.V.Doyle, W.F.Estacio, J.Lan, M.K.Lindvall, C.A.Luu, E.Ornelas, E.Venetsanakos, C.M.Shafer, A.B.Jefferson. Novel Potent and Selective Inhibitors of P90 Ribosomal S6 Kinase Reveal the Heterogeneity of Rsk Function in Mapk-Driven Cancers. Mol Cancer Res V. 12 803 2014.
PubMed: 24554780
DOI: 10.1158/1541-7786.MCR-13-0595