Ruthenium in PDB 2cfd: Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3)

All present enzymatic activity of Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3):
1.4.3.6;

The structure of Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3), PDB code: 2cfd 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)	29.99 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	192.287, 62.857, 158.171, 90.00, 117.47, 90.00
R / Rfree (%)	19.4 / 21.3

The structure of Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda 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 WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3) (pdb code 2cfd). 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 WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3), PDB code: 2cfd:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda 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 WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru705 b:36.4 occ:0.70 RU A:R4A705 0.0 36.4 0.7 NCL A:R4A705 2.1 36.1 0.7 NBA A:R4A705 2.1 36.5 0.7 NBL A:R4A705 2.1 36.4 0.7 NCA A:R4A705 2.1 37.5 0.7 NAA A:R4A705 2.1 37.3 0.7 NAD A:R4A705 2.1 37.9 0.7 CBF A:R4A705 2.9 36.1 0.7 CCF A:R4A705 2.9 37.4 0.7 CAB A:R4A705 2.9 37.6 0.7 CBG A:R4A705 2.9 35.7 0.7 CAC A:R4A705 2.9 37.5 0.7 CCG A:R4A705 2.9 37.7 0.7 CCB A:R4A705 2.9 37.9 0.7 CBB A:R4A705 2.9 36.8 0.7 HBB A:R4A705 3.0 36.6 0.7 HCB A:R4A705 3.0 38.1 0.7 CCK A:R4A705 3.0 38.0 0.7 CBK A:R4A705 3.0 36.0 0.7 CAN A:R4A705 3.1 37.6 0.7 CAE A:R4A705 3.1 38.2 0.7 HCK A:R4A705 3.2 37.6 0.7 HBK A:R4A705 3.2 36.0 0.7 HAN A:R4A705 3.2 37.7 0.7 HAE A:R4A705 3.3 37.9 0.7 CBC A:R4A705 4.2 36.3 0.7 CCC A:R4A705 4.2 38.9 0.7 CBH A:R4A705 4.3 36.2 0.7 CCH A:R4A705 4.3 38.1 0.7 CCE A:R4A705 4.3 38.5 0.7 CBE A:R4A705 4.3 35.9 0.7 CAK A:R4A705 4.3 38.9 0.7 CCJ A:R4A705 4.3 38.1 0.7 CBJ A:R4A705 4.3 35.5 0.7 CAH A:R4A705 4.3 38.6 0.7 CAM A:R4A705 4.4 38.3 0.7 CAF A:R4A705 4.4 37.3 0.7 HD11 B:LEU358 4.6 26.8 1.0 HD1 A:TYR307 4.7 20.3 1.0 CBD A:R4A705 4.8 35.9 0.7 CCD A:R4A705 4.8 39.1 0.7 CBI A:R4A705 4.8 36.3 0.7 CCI A:R4A705 4.8 38.2 0.7 OE1 A:GLU102 4.8 37.3 1.0 CAG A:R4A705 4.9 37.7 0.7 CAL A:R4A705 4.9 39.2 0.7

Ruthenium binding site 2 out of 2 in the Agao in Complex with WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda 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 WC4L3 (Ru-Wire Inhibitor, 4-Carbon Linker, Lambda Enantiomer, Data Set 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ru705 b:33.3 occ:0.70 RU B:R4A705 0.0 33.3 0.7 NCL B:R4A705 2.1 33.2 0.7 NCA B:R4A705 2.1 33.9 0.7 NBL B:R4A705 2.1 31.9 0.7 NAD B:R4A705 2.1 33.6 0.7 NAA B:R4A705 2.1 30.7 0.7 NBA B:R4A705 2.1 34.2 0.7 CCF B:R4A705 2.9 34.2 0.7 CBF B:R4A705 2.9 32.8 0.7 CAB B:R4A705 2.9 32.0 0.7 CAC B:R4A705 2.9 32.0 0.7 CCB B:R4A705 2.9 33.8 0.7 CCG B:R4A705 2.9 34.6 0.7 CBG B:R4A705 2.9 31.4 0.7 CBB B:R4A705 3.0 34.5 0.7 HCB B:R4A705 3.0 33.9 0.7 HBB B:R4A705 3.0 34.2 0.7 CCK B:R4A705 3.1 35.8 0.7 CBK B:R4A705 3.1 30.8 0.7 CAN B:R4A705 3.1 32.5 0.7 CAE B:R4A705 3.1 33.8 0.7 HCK B:R4A705 3.2 35.4 0.7 HBK B:R4A705 3.2 31.0 0.7 HAN B:R4A705 3.2 32.1 0.7 HAE B:R4A705 3.3 33.9 0.7 CCC B:R4A705 4.2 34.1 0.7 CBC B:R4A705 4.2 33.5 0.7 CCH B:R4A705 4.3 36.4 0.7 CBH B:R4A705 4.3 31.4 0.7 CCE B:R4A705 4.3 34.7 0.7 CBE B:R4A705 4.3 31.8 0.7 CAK B:R4A705 4.3 32.3 0.7 CAH B:R4A705 4.3 32.8 0.7 CCJ B:R4A705 4.3 36.8 0.7 CBJ B:R4A705 4.4 30.2 0.7 CAF B:R4A705 4.4 34.4 0.7 CAM B:R4A705 4.4 32.5 0.7 OE1 B:GLU102 4.7 33.1 1.0 HD1 B:TYR307 4.8 15.2 1.0 CCD B:R4A705 4.8 35.6 0.7 CCI B:R4A705 4.8 37.2 0.7 CBD B:R4A705 4.8 32.9 0.7 CBI B:R4A705 4.8 31.8 0.7 CAG B:R4A705 4.9 33.2 0.7 CAL B:R4A705 4.9 33.2 0.7 HD11 A:LEU358 5.0 25.2 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