Fluorine in PDB 5d9k: RSK2 N-Terminal Kinase in Complex with Bi-D1870

All present enzymatic activity of RSK2 N-Terminal Kinase in Complex with Bi-D1870:
2.7.11.1;

The structure of RSK2 N-Terminal Kinase in Complex with Bi-D1870, PDB code: 5d9k 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)	28.68 / 2.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.190, 53.710, 207.940, 90.00, 91.75, 90.00
R / Rfree (%)	18.1 / 22.7

The binding sites of Fluorine atom in the RSK2 N-Terminal Kinase in Complex with Bi-D1870 (pdb code 5d9k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the RSK2 N-Terminal Kinase in Complex with Bi-D1870, PDB code: 5d9k:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the RSK2 N-Terminal Kinase in Complex with Bi-D1870


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 Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.3 occ:1.00 F1 A:584401 0.0 43.3 1.0 C16 A:584401 1.3 38.4 1.0 C17 A:584401 2.3 35.8 1.0 C15 A:584401 2.3 34.9 1.0 O2 A:584401 2.7 34.2 1.0 CG2 A:VAL82 3.2 34.3 1.0 CG1 A:VAL82 3.5 32.5 1.0 C18 A:584401 3.6 35.0 1.0 C14 A:584401 3.6 30.3 1.0 CE A:LYS100 3.9 54.4 1.0 CG A:LYS100 3.9 40.0 1.0 CB A:VAL82 3.9 34.7 1.0 CZ A:PHE212 4.0 33.2 1.0 C19 A:584401 4.1 30.8 1.0 CB A:LYS100 4.2 30.7 1.0 CD1 A:LEU147 4.3 29.0 1.0 C7 A:584401 4.5 42.2 1.0 CD A:LYS100 4.5 47.5 1.0 CE2 A:PHE212 4.5 34.2 1.0 F2 A:584401 4.7 36.6 1.0 N3 A:584401 4.7 29.6 1.0 CE1 A:PHE212 4.8 35.9 1.0 CB A:ALA98 4.8 22.8 1.0 C12 A:584401 4.9 42.2 1.0 N2 A:584401 4.9 31.1 1.0 CA A:LYS100 5.0 30.0 1.0

Fluorine binding site 2 out of 4 in the RSK2 N-Terminal Kinase in Complex with Bi-D1870


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 Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.6 occ:1.00 F2 A:584401 0.0 36.6 1.0 C18 A:584401 1.4 35.0 1.0 C17 A:584401 2.3 35.8 1.0 C19 A:584401 2.4 30.8 1.0 O2 A:584401 2.7 34.2 1.0 OD1 A:ASP211 3.1 52.7 1.0 CG2 A:VAL131 3.4 21.2 1.0 CG1 A:VAL131 3.4 21.3 1.0 C16 A:584401 3.6 38.4 1.0 C14 A:584401 3.6 30.3 1.0 CB A:VAL131 3.7 20.9 1.0 N A:ASP211 3.8 32.4 1.0 CA A:THR210 3.8 24.8 1.0 CB A:THR210 3.9 32.5 1.0 CG2 A:THR210 4.1 25.1 1.0 C15 A:584401 4.1 34.9 1.0 CG A:ASP211 4.1 53.2 1.0 C A:THR210 4.3 29.1 1.0 CD1 A:LEU147 4.3 29.0 1.0 CD2 A:LEU147 4.4 27.3 1.0 CB A:ASP211 4.6 38.8 1.0 F1 A:584401 4.7 43.3 1.0 CG A:LEU147 4.7 27.6 1.0 CB A:LEU147 4.7 22.3 1.0 N3 A:584401 4.8 29.6 1.0 CA A:ASP211 4.8 35.1 1.0

Fluorine binding site 3 out of 4 in the RSK2 N-Terminal Kinase in Complex with Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of RSK2 N-Terminal Kinase in Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:42.2 occ:1.00 F1 B:584401 0.0 42.2 1.0 C16 B:584401 1.4 36.5 1.0 C15 B:584401 2.4 31.8 1.0 C17 B:584401 2.4 33.4 1.0 O2 B:584401 2.8 33.2 1.0 CG2 B:VAL82 3.1 32.6 1.0 CG1 B:VAL82 3.5 31.8 1.0 C18 B:584401 3.6 32.1 1.0 C14 B:584401 3.6 27.0 1.0 CZ B:PHE212 3.9 45.1 1.0 CB B:VAL82 3.9 33.0 1.0 CE B:LYS100 4.0 41.8 1.0 CG B:LYS100 4.0 36.0 1.0 C7 B:584401 4.0 48.1 1.0 C19 B:584401 4.1 28.7 1.0 CE2 B:PHE212 4.2 45.1 1.0 C12 B:584401 4.3 49.0 1.0 CB B:LYS100 4.4 34.3 1.0 CD B:LYS100 4.6 37.3 1.0 CD1 B:LEU147 4.7 28.6 1.0 F2 B:584401 4.7 35.3 1.0 N2 B:584401 4.7 27.5 1.0 N3 B:584401 4.7 22.9 1.0 C11 B:584401 4.8 49.2 1.0 CE1 B:PHE212 4.9 47.0 1.0 C6 B:584401 5.0 42.5 1.0 C5 B:584401 5.0 37.0 1.0

Fluorine binding site 4 out of 4 in the RSK2 N-Terminal Kinase in Complex with Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of RSK2 N-Terminal Kinase in Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:35.3 occ:1.00 F2 B:584401 0.0 35.3 1.0 C18 B:584401 1.4 32.1 1.0 C17 B:584401 2.3 33.4 1.0 C19 B:584401 2.4 28.7 1.0 O2 B:584401 2.7 33.2 1.0 OD1 B:ASP211 2.9 50.9 1.0 CG2 B:VAL131 3.3 21.6 1.0 C16 B:584401 3.6 36.5 1.0 C14 B:584401 3.6 27.0 1.0 N B:ASP211 3.7 29.7 1.0 CB B:THR210 3.8 30.8 1.0 CA B:THR210 3.8 23.9 1.0 CG1 B:VAL131 3.9 22.0 1.0 CG B:ASP211 4.0 50.3 1.0 CB B:VAL131 4.0 21.4 1.0 CG2 B:THR210 4.1 26.5 1.0 C15 B:584401 4.1 31.8 1.0 C B:THR210 4.2 29.2 1.0 CD1 B:LEU147 4.3 28.6 1.0 CD2 B:LEU147 4.3 23.4 1.0 CB B:ASP211 4.5 35.2 1.0 CG B:LEU147 4.7 26.9 1.0 F1 B:584401 4.7 42.2 1.0 CA B:ASP211 4.7 31.8 1.0 CB B:LEU147 4.7 21.6 1.0 CE2 B:PHE212 4.8 45.1 1.0 N3 B:584401 4.8 22.9 1.0 OD2 B:ASP211 5.0 58.0 1.0

R.Jain, M.Mathur, J.Lan, A.Costales, G.Atallah, S.Ramurthy, S.Subramanian, L.Setti, P.Feucht, B.Warne, L.Doyle, S.Basham, A.B.Jefferson, M.Lindvall, B.A.Appleton, C.M.Shafer. Discovery of Potent and Selective Rsk Inhibitors As Biological Probes. J.Med.Chem. V. 58 6766 2015.
ISSN: ISSN 0022-2623
PubMed: 26270416
DOI: 10.1021/ACS.JMEDCHEM.5B00450