Chlorine in PDB 7n93: P70 S6K1 in Complex with MSC2363318A-1

All present enzymatic activity of P70 S6K1 in Complex with MSC2363318A-1:
2.7.11.1;

The structure of P70 S6K1 in Complex with MSC2363318A-1, PDB code: 7n93 was solved by I.Mochalkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.02, 75.45, 151.6, 90, 90, 90
R / Rfree (%)	21.2 / 29

The structure of P70 S6K1 in Complex with MSC2363318A-1 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the P70 S6K1 in Complex with MSC2363318A-1 (pdb code 7n93). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the P70 S6K1 in Complex with MSC2363318A-1, PDB code: 7n93:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:71.3 occ:1.00 CL28 A:1SK501 0.0 71.3 1.0 C19 A:1SK501 1.8 67.0 1.0 F31 A:1SK501 2.6 65.6 1.0 C18 A:1SK501 2.7 66.2 1.0 C20 A:1SK501 2.8 64.3 1.0 F30 A:1SK501 2.9 68.1 1.0 C27 A:1SK501 2.9 66.8 1.0 CD2 A:LEU125 3.6 48.4 1.0 C17 A:1SK501 4.0 64.1 1.0 C21 A:1SK501 4.1 62.6 1.0 F29 A:1SK501 4.2 68.3 1.0 CB A:TYR102 4.3 54.3 1.0 CE A:LYS123 4.3 51.2 1.0 N A:GLY103 4.5 53.7 1.0 C16 A:1SK501 4.5 62.3 1.0 O A:CYS240 4.7 57.8 1.0 O A:GLY103 4.7 53.0 1.0 C A:TYR102 4.8 53.9 1.0 C A:GLY103 4.8 53.0 1.0 CA A:LYS241 4.8 59.5 1.0 CA A:TYR102 4.9 54.2 1.0 N A:TYR102 5.0 54.0 1.0 CA A:GLY103 5.0 53.3 1.0 O A:LEU239 5.0 55.6 1.0

Chlorine binding site 2 out of 2 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:78.1 occ:1.00 CL28 B:1SK501 0.0 78.1 1.0 C19 B:1SK501 1.8 75.2 1.0 C18 B:1SK501 2.7 74.9 1.0 C20 B:1SK501 2.8 74.1 1.0 F31 B:1SK501 2.9 76.0 1.0 F30 B:1SK501 2.9 78.1 1.0 C27 B:1SK501 3.0 76.6 1.0 CB B:TYR102 3.8 58.2 1.0 CD2 B:LEU125 4.0 51.4 1.0 C17 B:1SK501 4.0 72.2 1.0 C21 B:1SK501 4.1 71.5 1.0 F29 B:1SK501 4.3 77.4 1.0 CE B:LYS123 4.4 50.0 1.0 C16 B:1SK501 4.5 70.0 1.0 N B:GLY103 4.6 58.0 1.0 C B:TYR102 4.6 58.0 1.0 CD2 B:TYR102 4.6 59.4 1.0 CA B:TYR102 4.6 58.1 1.0 CG B:TYR102 4.7 58.9 1.0 O B:GLY103 4.7 58.1 1.0 C B:GLY103 4.8 57.8 1.0 N B:TYR102 4.8 58.1 1.0 N B:GLY100 4.9 57.4 1.0 CA B:GLY100 5.0 57.5 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