Ruthenium 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:

Fluorine	(F)	1 atom
Chlorine	(Cl)	6 atoms

The binding sites of Ruthenium atom in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5 (pdb code 4rlo). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total only one binding site of Ruthenium was determined in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5, PDB code: 4rlo:

Ruthenium 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 Ruthenium with other atoms in the Ru binding site number 1 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru401 b:61.0 occ:1.00 RU A:3T3401 0.0 61.0 1.0 N12 A:3T3401 1.9 51.7 1.0 N20 A:3T3401 2.0 41.3 1.0 N18 A:3T3401 2.1 53.0 1.0 S13 A:3T3401 2.5 64.0 1.0 S10 A:3T3401 2.5 48.2 1.0 S14 A:3T3401 2.6 73.9 1.0 C21 A:3T3401 2.8 38.6 1.0 C37 A:3T3401 2.8 38.1 1.0 C9 A:3T3401 2.9 58.2 1.0 C36 A:3T3401 3.1 44.1 1.0 C5 A:3T3401 3.2 56.0 1.0 C16 A:3T3401 3.3 56.4 1.0 C15 A:3T3401 3.3 51.7 1.0 C6 A:3T3401 3.3 54.1 1.0 C22 A:3T3401 3.3 40.5 1.0 C11 A:3T3401 3.4 50.3 1.0 C7 A:3T3401 3.5 52.0 1.0 C28 A:3T3401 4.1 39.8 1.0 C23 A:3T3401 4.1 43.3 1.0 C33 A:3T3401 4.2 39.9 1.0 HA3 A:GLY98 4.2 58.6 1.0 C27 A:3T3401 4.4 37.6 1.0 C35 A:3T3401 4.4 47.2 1.0 S8 A:3T3401 4.5 82.8 1.0 HG21 A:VAL105 4.6 55.6 1.0 HB A:VAL105 4.7 56.5 1.0 C34 A:3T3401 4.8 39.0 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