Fluorine in PDB 7n91: P70 S6K1 in Complex with MSC2317067A-1

All present enzymatic activity of P70 S6K1 in Complex with MSC2317067A-1:
2.7.11.1;

The structure of P70 S6K1 in Complex with MSC2317067A-1, PDB code: 7n91 was solved by I.Mochalkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.52 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.3, 74.55, 150.03, 90, 90, 90
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the P70 S6K1 in Complex with MSC2317067A-1 (pdb code 7n91). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the P70 S6K1 in Complex with MSC2317067A-1, PDB code: 7n91:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P70 S6K1 in Complex with MSC2317067A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P70 S6K1 in Complex with MSC2317067A-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.5 occ:1.00 F25 A:1RJ501 0.0 50.5 1.0 C3 A:1RJ501 1.3 48.3 1.0 C2 A:1RJ501 2.4 48.2 1.0 C4 A:1RJ501 2.4 49.4 1.0 O A:GLY103 3.0 51.7 1.0 N A:GLY100 3.2 67.3 1.0 C A:LYS104 3.4 44.6 1.0 CA A:LYS104 3.4 46.1 1.0 O A:GLY98 3.5 59.5 1.0 N A:VAL105 3.5 42.2 1.0 C A:GLY103 3.6 52.5 1.0 C1 A:1RJ501 3.7 46.7 1.0 C5 A:1RJ501 3.7 48.0 1.0 N A:LYS104 3.8 49.5 1.0 CG2 A:VAL105 3.8 41.6 1.0 C A:LYS99 3.8 65.7 1.0 C A:GLY98 3.8 58.3 1.0 CA A:GLY100 3.9 66.7 1.0 CA A:LYS99 4.0 64.4 1.0 O A:LYS104 4.0 43.4 1.0 N A:LYS99 4.0 61.2 1.0 C6 A:1RJ501 4.2 46.5 1.0 CB A:VAL105 4.4 40.5 1.0 CA A:VAL105 4.5 40.5 1.0 O A:LYS99 4.7 67.1 1.0 CA A:GLY98 4.7 55.5 1.0 CA A:GLY103 4.8 56.1 1.0 CB A:LYS104 4.8 47.3 1.0 C21 A:1RJ501 4.9 46.6 1.0 N20 A:1RJ501 4.9 44.7 1.0

Fluorine binding site 2 out of 2 in the P70 S6K1 in Complex with MSC2317067A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P70 S6K1 in Complex with MSC2317067A-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:53.3 occ:1.00 F25 B:1RJ501 0.0 53.3 1.0 C3 B:1RJ501 1.4 53.4 1.0 C4 B:1RJ501 2.4 54.1 1.0 C2 B:1RJ501 2.4 52.9 1.0 N B:GLY100 2.8 59.1 1.0 C B:LYS99 2.9 58.0 1.0 O B:LYS99 3.3 57.4 1.0 O B:GLY98 3.4 51.4 1.0 CA B:LYS99 3.4 57.4 1.0 CA B:GLY100 3.4 60.3 1.0 O B:GLY103 3.4 53.8 1.0 N B:LYS99 3.6 54.8 1.0 C B:GLY98 3.6 51.6 1.0 C5 B:1RJ501 3.7 52.3 1.0 C1 B:1RJ501 3.7 49.6 1.0 CG2 B:VAL105 3.8 43.2 1.0 CA B:LYS104 3.8 50.2 1.0 N B:VAL105 3.9 45.6 1.0 C B:LYS104 4.0 47.0 1.0 C B:GLY103 4.0 54.1 1.0 C6 B:1RJ501 4.2 50.9 1.0 N B:LYS104 4.2 52.6 1.0 CB B:VAL105 4.6 43.7 1.0 C B:GLY100 4.7 61.4 1.0 O B:LYS104 4.7 45.3 1.0 CA B:GLY98 4.7 48.4 1.0 CA B:VAL105 4.8 44.1 1.0 CB B:LYS99 4.9 59.6 1.0 C21 B:1RJ501 5.0 47.6 1.0

L.Deselm, B.Huck, R.Lan, C.Neagu, J.Potnick, Y.Xiao, X.Chen, R.Jones, T.E.Richardson, B.H.Heasley, T.Haxell, J.Moore, H.Tian, K.Georgi, F.Rohdich, A.Sutton, T.Johnson, I.Mochalkin, J.Jackson, J.Lin, L.Crowley, A.Machl, A.Clark, E.Wilker, B.Sherer, A.Goutopoulos. Identification of Clinical Candidate M2698, A Dual P70S6K and Akt Inhibitor, For Treatment of Pam Pathway-Altered Cancers. J.Med.Chem. V. 64 14603 2021.
ISSN: ISSN 0022-2623
PubMed: 34596404
DOI: 10.1021/ACS.JMEDCHEM.1C01087