Fluorine in PDB 4nw5: RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8

All present enzymatic activity of RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8:
2.7.11.1;

The structure of RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8, PDB code: 4nw5 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)	47.04 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.830, 60.540, 112.060, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.9

The binding sites of Fluorine atom in the RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8 (pdb code 4nw5). 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 RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8, PDB code: 4nw5:

Fluorine binding site 1 out of 1 in the RSK2 N-Terminal Kinase in Complex with 2-Amino-7-Substituted Benzoxazole Compound 8


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 2-Amino-7-Substituted Benzoxazole Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:22.1 occ:1.00 F A:2NR1001 0.0 22.1 1.0 C8 A:2NR1001 1.4 19.7 1.0 C9 A:2NR1001 2.3 19.2 1.0 C7 A:2NR1001 2.3 17.3 1.0 O1 A:2NR1001 2.8 14.5 1.0 C6 A:2NR1001 2.8 12.8 1.0 C1 A:2NR1001 2.9 11.5 1.0 CB A:LEU74 3.2 18.8 1.0 CG1 A:VAL82 3.3 15.0 1.0 CB A:VAL82 3.3 17.7 1.0 C10 A:2NR1001 3.6 20.9 1.0 C12 A:2NR1001 3.6 15.3 1.0 CD1 A:LEU74 3.8 20.3 1.0 C14 A:2NR1001 3.9 13.3 1.0 C20 A:2NR1001 3.9 18.8 1.0 C5 A:2NR1001 4.0 12.4 1.0 C21 A:2NR1001 4.1 22.7 1.0 CG2 A:VAL82 4.1 17.5 1.0 C2 A:2NR1001 4.1 11.3 1.0 C11 A:2NR1001 4.1 17.1 1.0 CG A:LEU74 4.1 21.6 1.0 C A:LEU74 4.2 26.4 1.0 N A:GLY75 4.3 24.0 1.0 CA A:LEU74 4.3 20.7 1.0 N2 A:2NR1001 4.6 16.9 1.0 CA A:VAL82 4.6 17.8 1.0 C15 A:2NR1001 4.6 17.5 1.0 N1 A:2NR1001 4.6 15.4 1.0 O A:LEU74 4.6 26.5 1.0 O A:VAL82 4.6 22.0 1.0 C19 A:2NR1001 4.7 19.9 1.0 O2 A:2NR1001 4.7 15.5 1.0 C A:VAL82 4.8 22.7 1.0 O3 A:2NR1001 4.8 21.2 1.0 CA A:GLY75 4.8 23.6 1.0 C4 A:2NR1001 4.9 12.4 1.0 C3 A:2NR1001 4.9 11.1 1.0 CD2 A:LEU74 5.0 21.2 1.0

A.Costales, M.Mathur, S.Ramurthy, J.Lan, S.Subramanian, R.Jain, G.Atallah, L.Setti, M.Lindvall, B.A.Appleton, E.Ornelas, P.Feucht, B.Warne, L.Doyle, S.E.Basham, I.Aronchik, A.B.Jefferson, C.M.Shafer. 2-Amino-7-Substituted Benzoxazole Analogs As Potent RSK2 Inhibitors. Bioorg.Med.Chem.Lett. V. 24 1592 2014.
ISSN: ISSN 0960-894X
PubMed: 24534486
DOI: 10.1016/J.BMCL.2014.01.058