Ruthenium in PDB 2bt3: Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms

All present enzymatic activity of Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms:
1.4.3.6;

The structure of Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms, PDB code: 2bt3 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)	15.02 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	158.059, 62.905, 92.097, 90.00, 112.11, 90.00
R / Rfree (%)	15.4 / 17.1

The structure of Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms also contains other interesting chemical elements:

Copper	(Cu)	1 atom
Sodium	(Na)	1 atom

The binding sites of Ruthenium atom in the Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms (pdb code 2bt3). 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 Ruthenium-C4-Wire at 1.73 Angstroms, PDB code: 2bt3:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms


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 Ruthenium-C4-Wire at 1.73 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru1631 b:31.0 occ:0.30 RU A:R4A1631 0.0 31.0 0.3 CBB A:R4A1631 0.5 44.1 0.2 NBA A:R4A1631 1.0 43.6 0.2 HBB A:R4A1631 1.4 43.0 0.2 CBC A:R4A1631 1.5 43.1 0.2 CBF A:R4A1631 1.9 44.1 0.2 NCL A:R4A1631 2.1 32.1 0.3 NBL A:R4A1631 2.1 29.1 0.3 NBA A:R4A1631 2.1 30.9 0.3 NCA A:R4A1631 2.1 31.3 0.3 NAA A:R4A1631 2.1 31.7 0.3 NAD A:R4A1631 2.1 31.2 0.3 CBD A:R4A1631 2.3 43.7 0.2 HBC A:R4A1631 2.4 42.7 0.2 CBE A:R4A1631 2.5 43.7 0.2 HCK A:R4A1631 2.5 41.4 0.2 RU A:R4A1631 2.8 46.8 0.2 CBF A:R4A1631 2.9 29.9 0.3 CCF A:R4A1631 2.9 34.0 0.3 CCB A:R4A1631 2.9 29.0 0.3 CAC A:R4A1631 2.9 32.9 0.3 CAB A:R4A1631 2.9 33.4 0.3 CBB A:R4A1631 2.9 30.3 0.3 HCB A:R4A1631 2.9 29.9 0.3 CBG A:R4A1631 2.9 28.4 0.3 CCG A:R4A1631 2.9 33.4 0.3 HBB A:R4A1631 3.0 30.3 0.3 NAD A:R4A1631 3.0 43.2 0.2 CCK A:R4A1631 3.0 30.6 0.3 CBK A:R4A1631 3.0 25.5 0.3 CAN A:R4A1631 3.1 35.0 0.3 CAE A:R4A1631 3.1 29.1 0.3 HCK A:R4A1631 3.1 30.8 0.3 HBK A:R4A1631 3.2 25.6 0.3 HAN A:R4A1631 3.2 33.5 0.3 CBG A:R4A1631 3.2 43.5 0.2 HAE A:R4A1631 3.3 29.6 0.3 CCK A:R4A1631 3.3 42.4 0.2 HBD A:R4A1631 3.3 42.8 0.2 CAE A:R4A1631 3.5 43.5 0.2 HBE A:R4A1631 3.5 43.0 0.2 NCL A:R4A1631 3.5 42.6 0.2 NAA A:R4A1631 3.5 44.7 0.2 CAC A:R4A1631 3.5 43.4 0.2 NBL A:R4A1631 3.7 43.1 0.2 HAE A:R4A1631 3.7 42.3 0.2 CAB A:R4A1631 3.8 44.5 0.2 CCC A:R4A1631 4.2 30.7 0.3 CBC A:R4A1631 4.2 29.6 0.3 CCH A:R4A1631 4.3 32.5 0.3 CBH A:R4A1631 4.3 26.3 0.3 CCE A:R4A1631 4.3 33.8 0.3 CBE A:R4A1631 4.3 30.6 0.3 CCJ A:R4A1631 4.3 30.2 0.3 CAH A:R4A1631 4.3 32.0 0.3 CAK A:R4A1631 4.3 33.9 0.3 CBJ A:R4A1631 4.3 22.9 0.3 CAM A:R4A1631 4.4 32.0 0.3 CAF A:R4A1631 4.4 29.7 0.3 CAN A:R4A1631 4.4 43.6 0.2 CAF A:R4A1631 4.4 41.8 0.2 CBH A:R4A1631 4.4 42.6 0.2 CAH A:R4A1631 4.5 42.4 0.2 CCJ A:R4A1631 4.6 41.1 0.2 HBH A:R4A1631 4.7 42.0 0.2 HD1 A:TYR307 4.7 14.9 1.0 HAN A:R4A1631 4.7 43.2 0.2 CCD A:R4A1631 4.8 32.5 0.3 CBD A:R4A1631 4.8 30.0 0.3 CCI A:R4A1631 4.8 31.5 0.3 CBI A:R4A1631 4.8 28.3 0.3 CAG A:R4A1631 4.9 41.5 0.2 NCA A:R4A1631 4.9 43.8 0.2 CCG A:R4A1631 4.9 42.4 0.2 CAG A:R4A1631 4.9 28.8 0.3 CAK A:R4A1631 4.9 44.0 0.2 CAL A:R4A1631 4.9 34.3 0.3 HCJ A:R4A1631 4.9 40.4 0.2 HCC A:R4A1631 5.0 30.7 0.3

Ruthenium binding site 2 out of 2 in the Agao in Complex with Ruthenium-C4-Wire at 1.73 Angstroms


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 Ruthenium-C4-Wire at 1.73 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru1631 b:46.8 occ:0.20 RU A:R4A1631 0.0 46.8 0.2 CAB A:R4A1631 0.9 33.4 0.3 CAC A:R4A1631 1.3 32.9 0.3 NAA A:R4A1631 1.8 31.7 0.3 CAK A:R4A1631 2.0 33.9 0.3 NCL A:R4A1631 2.1 42.6 0.2 NBL A:R4A1631 2.1 43.1 0.2 NBA A:R4A1631 2.1 43.6 0.2 NAD A:R4A1631 2.1 43.2 0.2 NAA A:R4A1631 2.1 44.7 0.2 NCA A:R4A1631 2.1 43.8 0.2 NAD A:R4A1631 2.2 31.2 0.3 HBB A:R4A1631 2.3 30.3 0.3 CAH A:R4A1631 2.3 32.0 0.3 CAJ A:R4A1631 2.7 35.1 0.3 CBB A:R4A1631 2.7 30.3 0.3 CAN A:R4A1631 2.8 35.0 0.3 RU A:R4A1631 2.8 31.0 0.3 CBF A:R4A1631 2.9 44.1 0.2 CAI A:R4A1631 2.9 32.9 0.3 NBA A:R4A1631 2.9 30.9 0.3 CCF A:R4A1631 2.9 42.9 0.2 CBG A:R4A1631 2.9 43.5 0.2 CAB A:R4A1631 2.9 44.5 0.2 CAC A:R4A1631 2.9 43.4 0.2 CCB A:R4A1631 2.9 43.3 0.2 CCG A:R4A1631 2.9 42.4 0.2 HCB A:R4A1631 3.0 42.5 0.2 CBB A:R4A1631 3.0 44.1 0.2 CCK A:R4A1631 3.0 42.4 0.2 CAL A:R4A1631 3.1 34.3 0.3 CAN A:R4A1631 3.1 43.6 0.2 HBB A:R4A1631 3.1 43.0 0.2 CAE A:R4A1631 3.1 43.5 0.2 CBK A:R4A1631 3.1 42.1 0.2 HCK A:R4A1631 3.2 41.4 0.2 HAN A:R4A1631 3.2 43.2 0.2 HAE A:R4A1631 3.2 42.3 0.2 HBK A:R4A1631 3.3 41.4 0.2 CAE A:R4A1631 3.3 29.1 0.3 CAM A:R4A1631 3.3 32.0 0.3 CAG A:R4A1631 3.5 28.8 0.3 CBC A:R4A1631 3.7 29.6 0.3 HAJ A:R4A1631 3.7 34.2 0.3 HAN A:R4A1631 3.7 33.5 0.3 HCB A:R4A1631 3.7 29.9 0.3 CAF A:R4A1631 3.8 29.7 0.3 HAI A:R4A1631 3.9 33.2 0.3 CBF A:R4A1631 3.9 29.9 0.3 HBC A:R4A1631 4.1 29.8 0.3 NCA A:R4A1631 4.1 31.3 0.3 HAE A:R4A1631 4.2 29.6 0.3 CCC A:R4A1631 4.2 42.5 0.2 CBH A:R4A1631 4.2 42.6 0.2 CBC A:R4A1631 4.2 43.1 0.2 CCH A:R4A1631 4.3 41.5 0.2 CCB A:R4A1631 4.3 29.0 0.3 CBE A:R4A1631 4.3 43.7 0.2 CCE A:R4A1631 4.3 42.7 0.2 CCJ A:R4A1631 4.3 41.1 0.2 NBL A:R4A1631 4.3 29.1 0.3 CAH A:R4A1631 4.3 42.4 0.2 CAK A:R4A1631 4.3 44.0 0.2 CBJ A:R4A1631 4.4 41.2 0.2 CAM A:R4A1631 4.4 43.6 0.2 HAM A:R4A1631 4.4 33.2 0.3 CAF A:R4A1631 4.4 41.8 0.2 HAG A:R4A1631 4.4 29.7 0.3 CL1 A:R4A1631 4.4 37.0 0.3 NCL A:R4A1631 4.5 32.1 0.3 HL12 A:R4A1631 4.6 36.4 0.3 CBG A:R4A1631 4.6 28.4 0.3 CBD A:R4A1631 4.7 30.0 0.3 CBE A:R4A1631 4.8 30.6 0.3 HL11 A:R4A1631 4.8 36.4 0.3 CCD A:R4A1631 4.8 42.1 0.2 CBD A:R4A1631 4.8 43.7 0.2 CBI A:R4A1631 4.8 42.1 0.2 CCI A:R4A1631 4.8 40.5 0.2 HAF A:R4A1631 4.9 29.2 0.3 CAG A:R4A1631 4.9 41.5 0.2 CAL A:R4A1631 4.9 43.3 0.2 HCK A:R4A1631 4.9 30.8 0.3

S.M.Contakes, G.A.Juda, D.B.Langley, N.W.Halpern-Manners, A.P.Duff, A.R.Dunn, H.B.Gray, D.M.Dooley, J.M.Guss, H.C.Freeman. Reversible Inhibition of Copper Amine Oxidase Activity By Channel-Blocking Ruthenium(II) and Rhenium(I) Molecular Wires. Proc.Natl.Acad.Sci.Usa V. 102 13451 2005.
ISSN: ISSN 0027-8424
PubMed: 16157884
DOI: 10.1073/PNAS.0506336102