Ruthenium in PDB 3fxs: Metal Exchange in Thermolysin

All present enzymatic activity of Metal Exchange in Thermolysin:
3.4.24.27;

The structure of Metal Exchange in Thermolysin, PDB code: 3fxs was solved by L.Englert, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.183, 93.183, 128.952, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 23.1

The structure of Metal Exchange in Thermolysin also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Ruthenium atom in the Metal Exchange in Thermolysin (pdb code 3fxs). 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 Metal Exchange in Thermolysin, PDB code: 3fxs:

Ruthenium binding site 1 out of 1 in the Metal Exchange in Thermolysin


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Metal Exchange in Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru3000 b:21.0 occ:0.50 OE2 A:GLU166 2.2 14.4 1.0 NE2 A:HIS146 2.4 14.6 1.0 NE2 A:HIS142 2.4 15.0 1.0 OE2 A:GLU143 2.5 23.6 1.0 O A:HOH2217 2.5 22.3 1.0 O A:HOH2321 2.5 21.1 1.0 CD A:GLU166 3.2 15.6 1.0 CD2 A:HIS142 3.3 14.5 1.0 CE1 A:HIS146 3.4 13.8 1.0 CD2 A:HIS146 3.4 15.6 1.0 OE1 A:GLU166 3.5 13.7 1.0 CE1 A:HIS142 3.5 15.3 1.0 CD A:GLU143 3.6 19.4 1.0 OH A:TYR157 4.0 17.6 1.0 OE1 A:GLU143 4.1 19.5 1.0 NE2 A:HIS231 4.1 16.1 1.0 ND1 A:HIS146 4.5 15.8 1.0 CG A:HIS146 4.5 13.4 1.0 CG A:HIS142 4.5 10.9 1.0 CG A:GLU166 4.6 12.2 1.0 O A:HOH2317 4.6 35.5 1.0 ND1 A:HIS142 4.6 14.1 1.0 CD2 A:HIS231 4.7 15.6 1.0 O A:HOH2235 4.8 26.9 1.0 CG A:GLU143 4.8 12.5 1.0 CZ A:TYR157 4.9 13.7 1.0

L.Englert, D.Sun, U.Koert, A.Heine, G.Klebe. Metal Exchange in Thermolysin To Be Published.