Ruthenium in PDB 2cfg: Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3)

All present enzymatic activity of Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3):
1.4.3.6;

The structure of Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3), PDB code: 2cfg was solved by D.B.Langley, A.P.Duff, H.C.Freeman, J.M.Guss, G.A.Juda, D.M.Dooley, S.M.Contakes, N.W.Halpern-Manners, A.R.Dunn, H.B.Gray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.01 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	192.369, 62.948, 158.131, 90.00, 117.46, 90.00
R / Rfree (%)	20.3 / 22.4

The structure of Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) also contains other interesting chemical elements:

Copper	(Cu)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Ruthenium atom in the Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) (pdb code 2cfg). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3), PDB code: 2cfg:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3)


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru1630 b:52.0 occ:0.50 RU A:R4A1630 0.0 52.0 0.5 NCL A:R4A1630 2.1 52.1 0.5 NBL A:R4A1630 2.1 52.5 0.5 NAA A:R4A1630 2.1 52.1 0.5 NBA A:R4A1630 2.1 52.0 0.5 NCA A:R4A1630 2.1 51.7 0.5 NAD A:R4A1630 2.1 52.1 0.5 CBF A:R4A1630 2.9 53.1 0.5 CCF A:R4A1630 2.9 52.0 0.5 CBG A:R4A1630 2.9 53.4 0.5 CCG A:R4A1630 2.9 52.1 0.5 CAB A:R4A1630 2.9 52.1 0.5 CAC A:R4A1630 2.9 52.2 0.5 CCB A:R4A1630 2.9 51.3 0.5 CBB A:R4A1630 2.9 52.7 0.5 HCB A:R4A1630 3.0 51.4 0.5 HBB A:R4A1630 3.0 52.6 0.5 CCK A:R4A1630 3.0 52.4 0.5 CAN A:R4A1630 3.0 52.3 0.5 CBK A:R4A1630 3.0 53.0 0.5 CAE A:R4A1630 3.1 52.4 0.5 HCK A:R4A1630 3.1 52.4 0.5 HAN A:R4A1630 3.2 52.3 0.5 HBK A:R4A1630 3.2 53.0 0.5 HAE A:R4A1630 3.2 52.2 0.5 CCC A:R4A1630 4.2 51.1 0.5 CBC A:R4A1630 4.2 53.0 0.5 CCH A:R4A1630 4.2 52.7 0.5 CBH A:R4A1630 4.3 53.7 0.5 CCE A:R4A1630 4.3 51.5 0.5 CBE A:R4A1630 4.3 53.1 0.5 CCJ A:R4A1630 4.3 52.8 0.5 CAM A:R4A1630 4.3 52.5 0.5 CBJ A:R4A1630 4.3 53.5 0.5 CAK A:R4A1630 4.3 52.3 0.5 CAH A:R4A1630 4.4 52.2 0.5 CAF A:R4A1630 4.4 52.1 0.5 HA B:LEU358 4.7 28.1 1.0 HB2 B:LEU358 4.7 28.9 1.0 CCI A:R4A1630 4.8 52.8 0.5 CCD A:R4A1630 4.8 51.2 0.5 CBD A:R4A1630 4.8 53.3 0.5 CBI A:R4A1630 4.8 53.6 0.5 CAL A:R4A1630 4.9 52.3 0.5 CAG A:R4A1630 4.9 52.0 0.5 HD2 A:PHE105 5.0 40.5 0.5

Ruthenium binding site 2 out of 2 in the Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3)


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of Agao in Complex with WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ru1632 b:41.4 occ:0.50 RU B:R4A1632 0.0 41.4 0.5 NBL B:R4A1632 2.1 41.1 0.5 NCL B:R4A1632 2.1 40.9 0.5 NCA B:R4A1632 2.1 41.2 0.5 NBA B:R4A1632 2.1 42.1 0.5 NAA B:R4A1632 2.1 41.1 0.5 NAD B:R4A1632 2.1 41.4 0.5 CCF B:R4A1632 2.9 41.3 0.5 CBF B:R4A1632 2.9 42.8 0.5 CAB B:R4A1632 2.9 41.1 0.5 CBG B:R4A1632 2.9 42.3 0.5 CAC B:R4A1632 2.9 41.2 0.5 CCG B:R4A1632 2.9 41.6 0.5 CCB B:R4A1632 2.9 41.0 0.5 CBB B:R4A1632 2.9 43.5 0.5 HCB B:R4A1632 3.0 40.9 0.5 HBB B:R4A1632 3.0 43.1 0.5 CCK B:R4A1632 3.0 41.8 0.5 CBK B:R4A1632 3.0 41.1 0.5 CAN B:R4A1632 3.0 42.4 0.5 CAE B:R4A1632 3.1 41.5 0.5 HCK B:R4A1632 3.1 41.7 0.5 HAN B:R4A1632 3.2 42.2 0.5 HBK B:R4A1632 3.2 41.2 0.5 HAE B:R4A1632 3.3 41.5 0.5 CCC B:R4A1632 4.2 40.6 0.5 CBC B:R4A1632 4.2 43.4 0.5 CBH B:R4A1632 4.3 42.4 0.5 CCH B:R4A1632 4.3 42.2 0.5 CCE B:R4A1632 4.3 41.0 0.5 CBE B:R4A1632 4.3 42.1 0.5 CCJ B:R4A1632 4.3 42.2 0.5 CBJ B:R4A1632 4.3 41.2 0.5 CAM B:R4A1632 4.3 42.9 0.5 CAK B:R4A1632 4.3 41.7 0.5 CAH B:R4A1632 4.3 41.7 0.5 CAF B:R4A1632 4.4 41.7 0.5 HB2 A:LEU358 4.6 27.6 1.0 HD2 B:PHE105 4.7 32.1 0.5 HA A:LEU358 4.7 26.7 1.0 CCD B:R4A1632 4.8 40.9 0.5 CCI B:R4A1632 4.8 42.1 0.5 CBI B:R4A1632 4.8 41.5 0.5 CBD B:R4A1632 4.8 43.1 0.5 CAL B:R4A1632 4.9 42.4 0.5 CAG B:R4A1632 4.9 41.0 0.5 O B:HOH2249 5.0 43.8 1.0

D.B.Langley, D.E.Brown, L.E.Cheruzel, S.M.Contakes, A.P.Duff, K.M.Hilmer, D.M.Dooley, H.B.Gray, J.M.Guss, H.C.Freeman. Enantiomer-Specific Binding of Ruthenium(II) Molecular Wires By the Amine Oxidase of Arthrobacter Globiformis. J.Am.Chem.Soc. V. 130 8069 2008.
ISSN: ISSN 0002-7863
PubMed: 18507382
DOI: 10.1021/JA801289F