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Ruthenium in PDB 2cfk: Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker)

Enzymatic activity of Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker)

All present enzymatic activity of Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker):
1.4.3.6;

Protein crystallography data

The structure of Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker), PDB code: 2cfk 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 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 157.885, 62.944, 92.013, 90.00, 112.20, 90.00
R / Rfree (%) 14.5 / 16.5

Other elements in 2cfk:

The structure of Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker) also contains other interesting chemical elements:

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

Ruthenium Binding Sites:

The binding sites of Ruthenium atom in the Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker) (pdb code 2cfk). 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 WC5 (Ru-Wire Inhibitor, 5-Carbon Linker), PDB code: 2cfk:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in 2cfk

Go back to Ruthenium Binding Sites List in 2cfk
Ruthenium binding site 1 out of 2 in the Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker)


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 WC5 (Ru-Wire Inhibitor, 5-Carbon Linker) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ru1631

b:40.1
occ:0.20
RU A:R5A1631 0.0 40.1 0.2
NAA A:R5A1631 2.1 46.1 0.2
NBL A:R5A1631 2.1 48.5 0.2
NAD A:R5A1631 2.1 44.5 0.2
NCL A:R5A1631 2.1 46.5 0.2
NBA A:R5A1631 2.1 49.5 0.2
NCA A:R5A1631 2.1 46.1 0.2
NBA A:R5B1632 2.1 46.5 0.2
CBB A:R5B1632 2.2 44.7 0.2
NAD A:R5B1632 2.4 47.2 0.2
CAE A:R5B1632 2.4 47.5 0.2
CBF A:R5B1632 2.4 46.5 0.2
CBC A:R5B1632 2.5 43.3 0.2
HCK A:R5B1632 2.7 44.3 0.2
HAN A:R5B1632 2.8 46.7 0.2
CBE A:R5B1632 2.8 45.8 0.2
CAB A:R5A1631 2.9 46.0 0.2
CCF A:R5A1631 2.9 46.9 0.2
CBF A:R5A1631 2.9 51.7 0.2
CAC A:R5A1631 2.9 43.7 0.2
CBD A:R5B1632 2.9 45.5 0.2
CCG A:R5A1631 2.9 48.0 0.2
CAC A:R5B1632 2.9 46.8 0.2
CBG A:R5A1631 2.9 50.6 0.2
CBB A:R5A1631 2.9 52.8 0.2
CCB A:R5A1631 2.9 43.3 0.2
CAF A:R5B1632 3.0 45.8 0.2
HCK A:R5A1631 3.0 53.0 0.2
HBK A:R5A1631 3.0 45.2 0.2
CBK A:R5A1631 3.0 50.1 0.2
CAE A:R5A1631 3.1 44.1 0.2
CCK A:R5A1631 3.1 47.9 0.2
CAN A:R5A1631 3.1 47.9 0.2
HCB A:R5A1631 3.2 50.4 0.2
HAN A:R5A1631 3.2 44.1 0.2
HBB A:R5A1631 3.2 48.1 0.2
HAE A:R5A1631 3.2 47.9 0.2
HCJ A:R5B1632 3.3 43.6 0.2
RU A:R5B1632 3.4 48.4 0.2
CBG A:R5B1632 3.4 46.6 0.2
CAG A:R5B1632 3.5 46.5 0.2
CAH A:R5B1632 3.5 46.5 0.2
HAM A:R5B1632 3.6 46.0 0.2
HCH A:R5B1632 3.7 45.5 0.2
HCI A:R5B1632 3.7 44.6 0.2
CAB A:R5B1632 3.8 48.2 0.2
NBL A:R5B1632 3.8 46.0 0.2
NAA A:R5B1632 4.0 47.2 0.2
CBC A:R5A1631 4.2 54.3 0.2
CCC A:R5A1631 4.2 47.1 0.2
CCH A:R5A1631 4.3 48.3 0.2
CBH A:R5A1631 4.3 51.3 0.2
CAK A:R5A1631 4.3 47.7 0.2
CCE A:R5A1631 4.3 47.7 0.2
CBE A:R5A1631 4.3 54.0 0.2
CAH A:R5A1631 4.3 44.6 0.2
CBJ A:R5A1631 4.3 51.3 0.2
CCJ A:R5A1631 4.3 48.3 0.2
CAM A:R5A1631 4.3 47.8 0.2
CAF A:R5A1631 4.3 42.8 0.2
CBH A:R5B1632 4.4 46.1 0.2
CAI A:R5B1632 4.6 45.3 0.2
HL11 A:R5B1632 4.6 45.6 0.2
HCE A:R5B1632 4.7 45.7 0.2
CL0 A:R5B1632 4.7 45.9 0.2
HBB A:R5B1632 4.8 49.2 0.2
CBD A:R5A1631 4.8 54.4 0.2
CCD A:R5A1631 4.8 48.1 0.2
CBI A:R5A1631 4.8 52.0 0.2
CCI A:R5A1631 4.8 49.3 0.2
CA0 A:R5A1631 4.8 49.2 0.2
CAK A:R5B1632 4.9 47.7 0.2
CAG A:R5A1631 4.9 44.4 0.2
HBK A:R5B1632 5.0 47.9 0.2

Ruthenium binding site 2 out of 2 in 2cfk

Go back to Ruthenium Binding Sites List in 2cfk
Ruthenium binding site 2 out of 2 in the Agao in Complex with WC5 (Ru-Wire Inhibitor, 5-Carbon Linker)


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 WC5 (Ru-Wire Inhibitor, 5-Carbon Linker) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ru1632

b:48.4
occ:0.20
RU A:R5B1632 0.0 48.4 0.2
HAE A:R5A1631 0.7 47.9 0.2
CAN A:R5A1631 1.5 47.9 0.2
NBL A:R5B1632 2.1 46.0 0.2
NCL A:R5B1632 2.1 48.2 0.2
NBA A:R5B1632 2.1 46.5 0.2
NAD A:R5B1632 2.1 47.2 0.2
NAA A:R5B1632 2.1 47.2 0.2
NCA A:R5B1632 2.1 47.7 0.2
NAA A:R5A1631 2.5 46.1 0.2
CAM A:R5A1631 2.5 47.8 0.2
HAF A:R5A1631 2.7 48.5 0.2
NCL A:R5A1631 2.8 46.5 0.2
CCG A:R5A1631 2.8 48.0 0.2
CBF A:R5B1632 2.9 46.5 0.2
CCF A:R5B1632 2.9 49.2 0.2
CAC A:R5B1632 2.9 46.8 0.2
CAB A:R5B1632 2.9 48.2 0.2
CBB A:R5B1632 2.9 44.7 0.2
CCB A:R5B1632 2.9 48.8 0.2
CBG A:R5B1632 2.9 46.6 0.2
CCG A:R5B1632 2.9 50.1 0.2
HCK A:R5B1632 3.0 44.3 0.2
HBK A:R5B1632 3.0 47.9 0.2
CCK A:R5B1632 3.0 49.8 0.2
CBK A:R5B1632 3.0 46.1 0.2
CAE A:R5B1632 3.1 47.5 0.2
CAN A:R5B1632 3.1 46.8 0.2
HBB A:R5B1632 3.1 49.2 0.2
HCB A:R5B1632 3.1 45.5 0.2
CCF A:R5A1631 3.2 46.9 0.2
HAN A:R5B1632 3.2 46.7 0.2
HAE A:R5B1632 3.2 46.6 0.2
CCK A:R5A1631 3.3 47.9 0.2
NCA A:R5A1631 3.4 46.1 0.2
RU A:R5A1631 3.4 40.1 0.2
CCH A:R5A1631 3.4 48.3 0.2
CAB A:R5A1631 3.7 46.0 0.2
CA0 A:R5A1631 3.8 49.2 0.2
CCJ A:R5A1631 3.9 48.3 0.2
HBB A:R5A1631 3.9 48.1 0.2
CCI A:R5A1631 3.9 49.3 0.2
HCK A:R5A1631 4.0 53.0 0.2
HBE A:R5A1631 4.0 48.9 0.2
CCE A:R5A1631 4.1 47.7 0.2
CBC A:R5B1632 4.2 43.3 0.2
CCC A:R5B1632 4.2 47.6 0.2
CBH A:R5B1632 4.3 46.1 0.2
CCH A:R5B1632 4.3 50.3 0.2
CAK A:R5A1631 4.3 47.7 0.2
CCB A:R5A1631 4.3 43.3 0.2
CBE A:R5B1632 4.3 45.8 0.2
CCE A:R5B1632 4.3 48.8 0.2
CBJ A:R5B1632 4.3 44.9 0.2
CCJ A:R5B1632 4.3 50.3 0.2
CAH A:R5B1632 4.3 46.5 0.2
CAK A:R5B1632 4.3 47.7 0.2
CAF A:R5B1632 4.4 45.8 0.2
CAM A:R5B1632 4.4 47.0 0.2
NBA A:R5A1631 4.4 49.5 0.2
HBH A:R5A1631 4.5 48.0 0.2
CBB A:R5A1631 4.5 52.8 0.2
HAG A:R5A1631 4.6 48.9 0.2
HBC A:R5A1631 4.7 48.9 0.2
OE1 A:GLU102 4.7 47.6 1.0
HBD A:R5A1631 4.8 49.3 0.2
CBD A:R5B1632 4.8 45.5 0.2
CCD A:R5B1632 4.8 48.4 0.2
CBI A:R5B1632 4.8 45.2 0.2
CCI A:R5B1632 4.8 50.4 0.2
HBK A:R5A1631 4.8 45.2 0.2
CAC A:R5A1631 4.9 43.7 0.2
CA0 A:R5B1632 4.9 46.9 0.2
NAD A:R5A1631 4.9 44.5 0.2
CCD A:R5A1631 4.9 48.1 0.2
CAG A:R5B1632 4.9 46.5 0.2
CCC A:R5A1631 5.0 47.1 0.2

Reference:

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: ESSN 1520-5126
PubMed: 18507382
DOI: 10.1021/JA801289F
Page generated: Wed Dec 16 02:07:54 2020

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