Fluorine in PDB 4rlo: Human P70S6K1 with Ruthenium-Based Inhibitor EM5

All present enzymatic activity of Human P70S6K1 with Ruthenium-Based Inhibitor EM5:
2.7.11.1;

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor EM5, PDB code: 4rlo was solved by J.F.Domsic, J.Barber-Rotenberg, J.Salami, J.Qin, R.Marmorstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.03 / 2.53
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.515, 62.882, 86.718, 90.00, 94.02, 90.00
R / Rfree (%)	19.2 / 22.2

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 also contains other interesting chemical elements:

Ruthenium	(Ru)	1 atom
Chlorine	(Cl)	6 atoms

The binding sites of Fluorine atom in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5 (pdb code 4rlo). 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 Human P70S6K1 with Ruthenium-Based Inhibitor EM5, PDB code: 4rlo:

Fluorine binding site 1 out of 1 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:53.8 occ:1.00 F4 A:3T3401 0.0 53.8 1.0 C35 A:3T3401 1.3 47.2 1.0 C34 A:3T3401 2.4 39.0 1.0 C36 A:3T3401 2.4 44.1 1.0 HA A:ASP236 2.8 71.7 1.0 HD2 A:LYS123 3.0 68.8 1.0 HZ2 A:LYS123 3.1 77.5 1.0 HB2 A:ASP236 3.6 73.8 1.0 C33 A:3T3401 3.6 39.9 1.0 N20 A:3T3401 3.6 41.3 1.0 CA A:ASP236 3.7 59.8 1.0 CG A:ASP236 3.8 64.7 1.0 HG21 A:VAL105 3.8 55.6 1.0 OE2 A:GLU143 3.8 58.7 1.0 CB A:ASP236 3.8 61.5 1.0 OD1 A:ASP236 3.9 66.5 1.0 CD A:LYS123 3.9 57.3 1.0 NZ A:LYS123 4.0 64.6 1.0 O A:THR235 4.0 68.0 1.0 C37 A:3T3401 4.0 38.1 1.0 HE3 A:LYS123 4.2 72.5 1.0 H A:PHE237 4.2 82.4 1.0 OD2 A:ASP236 4.3 61.7 1.0 N A:ASP236 4.3 57.8 1.0 CE A:LYS123 4.3 60.4 1.0 HZ3 A:LYS123 4.3 77.5 1.0 C A:THR235 4.4 58.3 1.0 HD3 A:LYS123 4.4 68.8 1.0 HZ1 A:LYS123 4.5 77.5 1.0 HG22 A:VAL105 4.5 55.6 1.0 CG2 A:VAL105 4.6 46.3 1.0 HD13 A:LEU172 4.6 50.4 1.0 HG21 A:THR235 4.7 61.9 1.0 HB2 A:LYS123 4.7 55.5 1.0 CD A:GLU143 4.7 65.7 1.0 OE1 A:GLU143 4.7 67.0 1.0 C A:ASP236 4.8 65.3 1.0 N A:PHE237 4.8 68.7 1.0 OG1 A:THR235 4.8 56.9 1.0 C32 A:3T3401 4.8 38.3 1.0 HB3 A:ASP236 4.8 73.8 1.0 H A:ASP236 4.8 69.4 1.0 HG3 A:LYS123 4.8 61.2 1.0 HG23 A:VAL105 4.8 55.6 1.0 CG A:LYS123 4.9 51.0 1.0 HD11 A:LEU172 5.0 50.4 1.0

J.Qin, R.Rajaratnam, L.Feng, J.Salami, J.S.Barber-Rotenberg, J.Domsic, P.Reyes-Uribe, H.Liu, W.Dang, S.L.Berger, J.Villanueva, E.Meggers, R.Marmorstein. Development of Organometallic S6K1 Inhibitors. J.Med.Chem. V. 58 305 2015.
ISSN: ISSN 0022-2623
PubMed: 25356520
DOI: 10.1021/JM5011868