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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 2cfg:

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

Ruthenium Binding Sites:

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 2cfg

Go back to Ruthenium Binding Sites List in 2cfg
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 2cfg

Go back to Ruthenium Binding Sites List in 2cfg
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

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: ISSN 0002-7863
PubMed: 18507382
DOI: 10.1021/JA801289F
Page generated: Mon Jan 25 16:02:17 2021

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