Copper 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:

Ruthenium	(Ru)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Copper 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 Copper atom.
In total 2 binding sites of Copper 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 Copper binding site number: 1; 2;

Copper 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 Copper with other atoms in the Cu 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:Cu1628 b:32.3 occ:1.00 ND1 A:HIS592 2.0 24.3 1.0 NE2 A:HIS431 2.0 19.2 1.0 NE2 A:HIS433 2.1 22.1 1.0 O A:HOH2229 2.3 49.0 1.0 O A:HOH2198 2.6 34.3 1.0 CD2 A:HIS431 3.0 21.6 1.0 CE1 A:HIS592 3.0 23.4 1.0 CG A:HIS592 3.0 21.0 1.0 CD2 A:HIS433 3.1 21.6 1.0 CE1 A:HIS431 3.1 21.4 1.0 CE1 A:HIS433 3.1 22.3 1.0 HD2 A:HIS431 3.1 20.5 1.0 HB2 A:HIS592 3.2 20.3 1.0 HB3 A:HIS592 3.2 20.3 1.0 HE1 A:HIS592 3.2 23.5 1.0 HD2 A:HIS433 3.2 21.3 1.0 HE1 A:HIS433 3.3 22.1 1.0 HE1 A:HIS431 3.3 20.4 1.0 CB A:HIS592 3.4 20.5 1.0 HE2 A:MET602 4.1 29.0 0.5 CG A:HIS431 4.1 19.3 1.0 NE2 A:HIS592 4.1 22.9 1.0 ND1 A:HIS431 4.1 19.5 1.0 CD2 A:HIS592 4.2 22.3 1.0 ND1 A:HIS433 4.2 21.6 1.0 CG A:HIS433 4.2 20.1 1.0 O A:HOH2145 4.5 30.2 1.0 O A:HOH2210 4.5 36.7 1.0 H3 A:TPQ382 4.7 30.7 1.0 HG11 A:VAL406 4.7 25.1 1.0 HE3 A:MET602 4.8 25.8 0.5 HG3 A:PRO594 4.8 21.2 1.0 CE A:MET602 4.9 28.4 0.5 CA A:HIS592 4.9 20.1 1.0 O2 A:TPQ382 4.9 28.6 1.0 SD A:MET602 4.9 30.2 0.5 SD A:MET602 4.9 24.6 0.5

Copper 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 Copper with other atoms in the Cu 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:Cu1630 b:30.2 occ:1.00 ND1 B:HIS592 2.0 22.7 1.0 NE2 B:HIS433 2.0 19.8 1.0 NE2 B:HIS431 2.1 18.4 1.0 O B:HOH2282 2.1 44.0 1.0 O B:HOH2252 2.7 33.4 1.0 CE1 B:HIS592 2.9 20.6 1.0 CD2 B:HIS433 3.0 18.4 1.0 CG B:HIS592 3.0 19.4 1.0 CD2 B:HIS431 3.0 19.7 1.0 CE1 B:HIS433 3.1 20.9 1.0 CE1 B:HIS431 3.1 19.2 1.0 HE1 B:HIS592 3.1 21.3 1.0 HD2 B:HIS433 3.1 18.5 1.0 HD2 B:HIS431 3.1 19.0 1.0 HB3 B:HIS592 3.2 19.6 1.0 HB2 B:HIS592 3.2 19.6 1.0 HE1 B:HIS433 3.3 20.3 1.0 HE1 B:HIS431 3.3 19.1 1.0 CB B:HIS592 3.4 19.6 1.0 NE2 B:HIS592 4.1 21.5 1.0 CD2 B:HIS592 4.1 21.2 1.0 CG B:HIS433 4.1 17.4 1.0 ND1 B:HIS433 4.2 19.4 1.0 CG B:HIS431 4.2 18.1 1.0 HE2 B:MET602 4.2 27.1 0.5 ND1 B:HIS431 4.2 19.3 1.0 O B:HOH2192 4.5 27.2 1.0 O B:HOH2263 4.6 35.2 1.0 HE3 B:MET602 4.6 26.0 0.5 HG11 B:VAL406 4.6 24.4 1.0 H3 B:TPQ382 4.7 28.1 1.0 CA B:HIS592 4.9 19.7 1.0 HG3 B:PRO594 4.9 20.6 1.0 O2 B:TPQ382 4.9 26.9 1.0 CE B:MET602 5.0 27.0 0.5 SD B:MET602 5.0 24.4 0.5 SD B:MET602 5.0 27.5 0.5 HD2 B:HIS592 5.0 20.8 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