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

Enzymatic activity of P70 S6K1 in Complex with MSC2363318A-1

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

Protein crystallography data

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

Other elements in 7n93:

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

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the P70 S6K1 in Complex with MSC2363318A-1 (pdb code 7n93). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the P70 S6K1 in Complex with MSC2363318A-1, PDB code: 7n93:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 1 out of 6 in the P70 S6K1 in Complex with MSC2363318A-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 MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:65.6
occ:1.00
 F31 A:1SK501 0.0 65.6 1.0
C27 A:1SK501 1.3 66.8 1.0
F30 A:1SK501 2.1 68.1 1.0
F29 A:1SK501 2.2 68.3 1.0
C18 A:1SK501 2.3 66.2 1.0
CL28 A:1SK501 2.6 71.3 1.0
C19 A:1SK501 2.8 67.0 1.0
C A:LYS104 3.3 51.6 1.0
CA A:LYS104 3.4 52.2 1.0
C17 A:1SK501 3.4 64.1 1.0
N A:LYS104 3.4 52.6 1.0
O A:GLY103 3.5 53.0 1.0
CG2 A:VAL105 3.6 50.2 1.0
C A:GLY103 3.6 53.0 1.0
O A:LYS104 3.6 51.8 1.0
N A:VAL105 3.6 51.0 1.0
C20 A:1SK501 4.1 64.3 1.0
CA A:GLY103 4.5 53.3 1.0
CA A:VAL105 4.5 50.3 1.0
C16 A:1SK501 4.6 62.3 1.0
CD2 A:LEU125 4.6 48.4 1.0
CB A:VAL105 4.6 50.4 1.0
CG A:LYS123 4.6 50.1 1.0
O A:GLY98 4.6 52.1 1.0
N A:GLY103 4.7 53.7 1.0
CE A:LYS123 4.7 51.2 1.0
O A:VAL124 4.8 50.1 1.0
N A:GLY100 4.8 53.9 1.0
C21 A:1SK501 4.8 62.6 1.0
C A:LYS99 4.9 54.0 1.0
CB A:LYS104 4.9 52.3 1.0

Fluorine binding site 2 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 2 out of 6 in the P70 S6K1 in Complex with MSC2363318A-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 MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:68.3
occ:1.00
 F29 A:1SK501 0.0 68.3 1.0
C27 A:1SK501 1.3 66.8 1.0
F30 A:1SK501 2.1 68.1 1.0
F31 A:1SK501 2.2 65.6 1.0
C18 A:1SK501 2.4 66.2 1.0
C17 A:1SK501 2.8 64.1 1.0
CG2 A:VAL105 3.2 50.2 1.0
C A:GLY98 3.2 52.3 1.0
O A:GLY98 3.2 52.1 1.0
N A:LYS99 3.4 52.8 1.0
N A:VAL105 3.4 51.0 1.0
C19 A:1SK501 3.6 67.0 1.0
CA A:LYS99 3.7 53.6 1.0
C A:LYS99 3.7 54.0 1.0
C A:LYS104 3.8 51.6 1.0
CA A:GLY98 3.9 51.9 1.0
O A:LYS99 3.9 54.7 1.0
CB A:VAL105 3.9 50.4 1.0
CA A:LYS104 3.9 52.2 1.0
CL28 A:1SK501 4.2 71.3 1.0
C16 A:1SK501 4.2 62.3 1.0
O A:HOH601 4.3 36.9 1.0
CA A:VAL105 4.3 50.3 1.0
N A:GLY100 4.3 53.9 1.0
O A:GLY103 4.3 53.0 1.0
CE A:LYS241 4.5 59.4 1.0
CG A:LYS241 4.5 59.3 1.0
O A:LYS104 4.6 51.8 1.0
N A:LYS104 4.7 52.6 1.0
N14 A:1SK501 4.8 56.1 1.0
C A:GLY103 4.8 53.0 1.0
N A:GLY98 4.8 51.7 1.0
C20 A:1SK501 4.8 64.3 1.0

Fluorine binding site 3 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 3 out of 6 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:68.1
occ:1.00
 F30 A:1SK501 0.0 68.1 1.0
C27 A:1SK501 1.3 66.8 1.0
F29 A:1SK501 2.1 68.3 1.0
F31 A:1SK501 2.1 65.6 1.0
C18 A:1SK501 2.3 66.2 1.0
CL28 A:1SK501 2.9 71.3 1.0
C19 A:1SK501 2.9 67.0 1.0
C A:LYS99 3.3 54.0 1.0
N A:GLY100 3.3 53.9 1.0
C17 A:1SK501 3.4 64.1 1.0
O A:LYS99 3.4 54.7 1.0
CA A:GLY100 3.5 53.7 1.0
O A:GLY103 3.6 53.0 1.0
CG A:LYS241 3.7 59.3 1.0
CA A:LYS99 4.0 53.6 1.0
C20 A:1SK501 4.2 64.3 1.0
C A:GLY103 4.2 53.0 1.0
N A:LYS99 4.4 52.8 1.0
C A:GLY100 4.4 53.9 1.0
O A:LYS241 4.4 60.0 1.0
CA A:LYS241 4.5 59.5 1.0
CB A:LYS241 4.5 59.4 1.0
CA A:LYS104 4.5 52.2 1.0
C16 A:1SK501 4.6 62.3 1.0
N A:LYS104 4.7 52.6 1.0
CE A:LYS241 4.7 59.4 1.0
C A:GLY98 4.7 52.3 1.0
O A:GLY98 4.7 52.1 1.0
CD A:LYS241 4.8 58.9 1.0
O A:GLY100 4.8 53.6 1.0
N A:GLY103 4.8 53.7 1.0
C A:LYS241 4.9 59.7 1.0
C A:LYS104 4.9 51.6 1.0
CG2 A:VAL105 4.9 50.2 1.0
C21 A:1SK501 4.9 62.6 1.0

Fluorine binding site 4 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 4 out of 6 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:76.0
occ:1.00
 F31 B:1SK501 0.0 76.0 1.0
C27 B:1SK501 1.3 76.6 1.0
F29 B:1SK501 2.2 77.4 1.0
F30 B:1SK501 2.2 78.1 1.0
C18 B:1SK501 2.3 74.9 1.0
CL28 B:1SK501 2.9 78.1 1.0
C19 B:1SK501 2.9 75.2 1.0
CA B:LYS104 3.0 56.5 1.0
O B:GLY103 3.2 58.1 1.0
N B:LYS104 3.2 57.2 1.0
C B:GLY103 3.3 57.8 1.0
C B:LYS104 3.3 56.2 1.0
C17 B:1SK501 3.5 72.2 1.0
O B:LYS104 3.7 56.3 1.0
CG2 B:VAL105 3.8 54.9 1.0
N B:VAL105 3.9 55.6 1.0
N B:GLY100 3.9 57.4 1.0
O B:GLY98 4.0 55.9 1.0
CA B:LYS99 4.2 56.8 1.0
C20 B:1SK501 4.2 74.1 1.0
CA B:GLY103 4.4 57.9 1.0
C B:LYS99 4.4 57.0 1.0
CB B:LYS104 4.4 56.6 1.0
N B:GLY103 4.6 58.0 1.0
C16 B:1SK501 4.6 70.0 1.0
C B:GLY98 4.7 55.6 1.0
CA B:GLY100 4.8 57.5 1.0
N B:LYS99 4.8 56.2 1.0
CB B:VAL105 4.8 55.1 1.0
CA B:VAL105 4.8 55.1 1.0
C21 B:1SK501 4.9 71.5 1.0
CG B:LYS123 4.9 49.1 1.0
O B:VAL124 5.0 50.9 1.0

Fluorine binding site 5 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 5 out of 6 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:77.4
occ:1.00
 F29 B:1SK501 0.0 77.4 1.0
C27 B:1SK501 1.3 76.6 1.0
F30 B:1SK501 2.2 78.1 1.0
F31 B:1SK501 2.2 76.0 1.0
C18 B:1SK501 2.3 74.9 1.0
C17 B:1SK501 2.7 72.2 1.0
O B:GLY98 2.9 55.9 1.0
C B:GLY98 3.2 55.6 1.0
N B:LYS99 3.4 56.2 1.0
CA B:LYS99 3.4 56.8 1.0
C19 B:1SK501 3.6 75.2 1.0
CG2 B:VAL105 3.6 54.9 1.0
C B:LYS99 3.8 57.0 1.0
N B:GLY100 3.8 57.4 1.0
CA B:LYS104 3.9 56.5 1.0
N B:VAL105 3.9 55.6 1.0
C B:LYS104 4.1 56.2 1.0
CA B:GLY98 4.1 55.1 1.0
C16 B:1SK501 4.1 70.0 1.0
O B:GLY103 4.2 58.1 1.0
CL28 B:1SK501 4.3 78.1 1.0
CB B:VAL105 4.4 55.1 1.0
O B:LYS99 4.5 57.2 1.0
N14 B:1SK501 4.7 63.0 1.0
N B:LYS104 4.7 57.2 1.0
C20 B:1SK501 4.7 74.1 1.0
CA B:VAL105 4.8 55.1 1.0
C B:GLY103 4.8 57.8 1.0
CB B:LYS99 4.8 56.8 1.0
O B:LYS104 4.8 56.3 1.0
CA B:GLY100 4.9 57.5 1.0
CB B:LYS104 4.9 56.6 1.0
C21 B:1SK501 4.9 71.5 1.0
N B:GLY98 4.9 54.3 1.0
C15 B:1SK501 5.0 67.8 1.0

Fluorine binding site 6 out of 6 in 7n93

Go back to Fluorine Binding Sites List in 7n93
Fluorine binding site 6 out of 6 in the P70 S6K1 in Complex with MSC2363318A-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of P70 S6K1 in Complex with MSC2363318A-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:78.1
occ:1.00
 F30 B:1SK501 0.0 78.1 1.0
C27 B:1SK501 1.3 76.6 1.0
F29 B:1SK501 2.2 77.4 1.0
F31 B:1SK501 2.2 76.0 1.0
C18 B:1SK501 2.3 74.9 1.0
N B:GLY100 2.6 57.4 1.0
C19 B:1SK501 2.9 75.2 1.0
CL28 B:1SK501 2.9 78.1 1.0
CA B:GLY100 3.2 57.5 1.0
C B:LYS99 3.2 57.0 1.0
C17 B:1SK501 3.4 72.2 1.0
O B:GLY103 3.6 58.1 1.0
CA B:LYS99 3.7 56.8 1.0
O B:LYS99 4.0 57.2 1.0
C20 B:1SK501 4.2 74.1 1.0
N B:LYS99 4.3 56.2 1.0
C B:GLY103 4.3 57.8 1.0
C B:GLY100 4.4 57.7 1.0
C16 B:1SK501 4.5 70.0 1.0
O B:GLY98 4.5 55.9 1.0
CA B:LYS104 4.6 56.5 1.0
C B:GLY98 4.6 55.6 1.0
N B:LYS104 4.8 57.2 1.0
C21 B:1SK501 4.9 71.5 1.0
O B:GLY100 4.9 57.6 1.0
CB B:LYS99 5.0 56.8 1.0

Reference:

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
Page generated: Fri Aug 2 10:01:46 2024

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