Copper 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:

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

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

Copper 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 Copper with other atoms in the Cu 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:Cu701 b:28.9 occ:1.00 NE2 A:HIS431 2.0 15.2 1.0 ND1 A:HIS592 2.1 19.7 1.0 NE2 A:HIS433 2.1 17.4 1.0 O A:HOH2129 2.6 34.5 1.0 CD2 A:HIS431 3.0 17.2 1.0 CE1 A:HIS433 3.0 17.8 1.0 CE1 A:HIS431 3.0 17.2 1.0 CG A:HIS592 3.0 14.0 1.0 CE1 A:HIS592 3.1 16.9 1.0 CD2 A:HIS433 3.1 17.3 1.0 HD2 A:HIS431 3.1 16.3 1.0 HB2 A:HIS592 3.2 15.2 1.0 HB3 A:HIS592 3.2 15.2 1.0 HE1 A:HIS433 3.2 17.4 1.0 HE1 A:HIS592 3.2 17.5 1.0 HD2 A:HIS433 3.3 16.9 1.0 HE1 A:HIS431 3.3 16.2 1.0 CB A:HIS592 3.3 15.1 1.0 CG A:HIS431 4.1 15.2 1.0 ND1 A:HIS431 4.1 14.8 1.0 ND1 A:HIS433 4.2 16.2 1.0 NE2 A:HIS592 4.2 16.7 1.0 CD2 A:HIS592 4.2 17.5 1.0 CG A:HIS433 4.2 15.6 1.0 O A:HOH2086 4.4 25.9 1.0 HE3 A:MET602 4.4 28.6 1.0 O A:HOH2139 4.4 28.7 1.0 H3 A:TPQ382 4.7 22.1 1.0 HG3 A:PRO594 4.8 18.1 1.0 O2 A:TPQ382 4.8 21.7 1.0 SD A:MET602 4.8 27.3 1.0 CA A:HIS592 4.9 15.4 1.0 HG11 A:VAL406 4.9 20.3 1.0

Copper 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 Copper with other atoms in the Cu 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:Cu701 b:23.1 occ:1.00 ND1 B:HIS592 2.0 18.0 1.0 NE2 B:HIS433 2.0 13.7 1.0 O B:HOH2242 2.0 30.3 1.0 NE2 B:HIS431 2.1 12.9 1.0 O B:HOH2218 2.8 25.3 1.0 CD2 B:HIS433 3.0 13.5 1.0 CE1 B:HIS592 3.0 16.1 1.0 CD2 B:HIS431 3.0 12.9 1.0 CG B:HIS592 3.0 14.2 1.0 CE1 B:HIS433 3.0 13.7 1.0 CE1 B:HIS431 3.1 12.9 1.0 HD2 B:HIS433 3.1 13.1 1.0 HE1 B:HIS592 3.1 16.2 1.0 HB3 B:HIS592 3.2 13.8 1.0 HD2 B:HIS431 3.2 12.0 1.0 HB2 B:HIS592 3.2 13.8 1.0 HE1 B:HIS433 3.2 13.6 1.0 HE1 B:HIS431 3.3 12.2 1.0 CB B:HIS592 3.4 13.4 1.0 HE2 B:MET602 4.0 24.0 0.5 NE2 B:HIS592 4.1 14.7 1.0 CG B:HIS433 4.1 11.7 1.0 ND1 B:HIS433 4.1 13.2 1.0 CD2 B:HIS592 4.1 15.0 1.0 CG B:HIS431 4.2 8.9 1.0 ND1 B:HIS431 4.2 9.8 1.0 HE3 B:MET602 4.4 19.2 0.5 HG11 B:VAL406 4.5 16.6 1.0 O B:HOH2170 4.5 21.2 1.0 O B:HOH2217 4.5 26.6 1.0 HE2 B:MET602 4.8 19.2 0.5 SD B:MET602 4.8 25.0 0.5 H3 B:TPQ382 4.8 18.9 1.0 HG3 B:PRO594 4.8 14.3 1.0 O2 B:TPQ382 4.8 17.4 1.0 CE B:MET602 4.8 23.5 0.5 CA B:HIS592 4.9 14.0 1.0 CE B:MET602 4.9 20.2 0.5 SD B:MET602 5.0 16.8 0.5 HD2 B:HIS592 5.0 14.8 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