Ruthenium in PDB 2iwi: Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1

All present enzymatic activity of Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1:
2.7.11.1;

The structure of Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1, PDB code: 2iwi was solved by S.Russo, J.E.Debreczeni, A.Amos, A.N.Bullock, O.Fedorov, F.Niesen, F.Sobott, A.Turnbull, A.C.W.Pike, E.Ugochukwu, E.Papagrigoriou, G.Bunkoczi, F.Gorrec, A.Edwards, C.Arrowsmith, J.Weigelt, M.Sundstrom, F.Von Delft, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.47 / 2.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	153.070, 153.070, 78.600, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 28.9

The binding sites of Ruthenium atom in the Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1 (pdb code 2iwi). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1, PDB code: 2iwi:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru1289 b:32.1 occ:1.00 RU1 A:HB11289 0.0 32.1 1.0 C4 A:HB11289 1.8 34.0 1.0 N1 A:HB11289 2.1 32.7 1.0 N3 A:HB11289 2.1 32.9 1.0 C5 A:HB11289 2.2 33.4 1.0 C9 A:HB11289 2.2 33.4 1.0 C6 A:HB11289 2.2 33.4 1.0 C7 A:HB11289 2.2 33.5 1.0 C8 A:HB11289 2.2 33.5 1.0 C10 A:HB11289 2.8 32.6 1.0 C3 A:HB11289 2.9 32.6 1.0 O3 A:HB11289 3.0 35.8 1.0 C2 A:HB11289 3.1 32.8 1.0 C11 A:HB11289 3.3 32.6 1.0 C12 A:HB11289 3.9 32.7 1.0 C17 A:HB11289 4.2 32.7 1.0 CZ A:PHE43 4.2 31.3 1.0 C22 A:HB11289 4.3 32.6 1.0 CE1 A:PHE43 4.4 30.8 1.0 C16 A:HB11289 4.4 32.6 1.0 C1 A:HB11289 4.4 32.8 1.0 CD1 A:ILE181 4.5 21.0 1.0 CG2 A:VAL46 4.6 31.9 1.0 CE2 A:PHE43 4.7 30.8 1.0 C23 A:HB11289 4.9 32.7 1.0 CD1 A:PHE43 4.9 30.8 1.0 OE2 A:GLU167 4.9 26.5 1.0

Ruthenium binding site 2 out of 2 in the Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of Crystal Structure of the Human PIM2 in Complex with A Ruthenium Organometallic Ligand RU1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ru1288 b:38.2 occ:1.00 RU1 B:HB11288 0.0 38.2 1.0 C4 B:HB11288 1.9 37.7 1.0 N1 B:HB11288 2.1 36.2 1.0 N3 B:HB11288 2.1 36.5 1.0 C7 B:HB11288 2.2 36.5 1.0 C6 B:HB11288 2.2 36.4 1.0 C8 B:HB11288 2.2 37.0 1.0 C9 B:HB11288 2.2 37.2 1.0 C5 B:HB11288 2.2 36.6 1.0 C10 B:HB11288 2.8 36.3 1.0 C3 B:HB11288 2.9 36.3 1.0 O3 B:HB11288 3.0 39.8 1.0 C2 B:HB11288 3.2 36.3 1.0 C11 B:HB11288 3.3 36.4 1.0 C12 B:HB11288 3.9 36.5 1.0 C17 B:HB11288 4.2 36.5 1.0 CZ B:PHE43 4.2 33.9 1.0 CE1 B:PHE43 4.3 33.9 1.0 C22 B:HB11288 4.3 36.3 1.0 C16 B:HB11288 4.4 36.5 1.0 C1 B:HB11288 4.5 36.4 1.0 CG2 B:VAL46 4.5 29.8 1.0 CD1 B:ILE181 4.8 24.6 1.0 CE2 B:PHE43 4.9 33.8 1.0 C23 B:HB11288 4.9 36.4 1.0 CB B:VAL46 5.0 29.5 1.0 CD1 B:PHE43 5.0 34.0 1.0

A.N.Bullock, S.Russo, A.Amos, N.Pagano, H.Bregman, J.E.Debreczeni, W.H.Lee, F.Von Delft, E.Meggers, S.Knapp. Crystal Structure of the PIM2 Kinase in Complex with An Organoruthenium Inhibitor. Plos One V. 4 E7112 2009.
ISSN: ESSN 1932-6203
PubMed: 19841674
DOI: 10.1371/JOURNAL.PONE.0007112