Copper in PDB 1i53: Re(I)-Tricarbonly Diimine (Q107H)) Azurin

The structure of Re(I)-Tricarbonly Diimine (Q107H)) Azurin, PDB code: 1i53 was solved by A.J.Di Bilio, B.R.Crane, W.A.Wehbi, C.N.Kiser, M.M.Abu-Omar, R.M.Carlos, J.H.Richards, J.R.Winkler, H.B.Gray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.56 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	35.000, 42.870, 48.510, 80.52, 77.69, 66.97
R / Rfree (%)	23.8 / 25.9

The structure of Re(I)-Tricarbonly Diimine (Q107H)) Azurin also contains other interesting chemical elements:

Rhenium

(Re)

2 atoms

The binding sites of Copper atom in the Re(I)-Tricarbonly Diimine (Q107H)) Azurin (pdb code 1i53). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the Re(I)-Tricarbonly Diimine (Q107H)) Azurin, PDB code: 1i53:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the Re(I)-Tricarbonly Diimine (Q107H)) Azurin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Re(I)-Tricarbonly Diimine (Q107H)) Azurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu901 b:15.6 occ:1.00 ND1 A:HIS46 2.0 15.3 1.0 ND1 A:HIS117 2.1 13.8 1.0 SG A:CYS112 2.2 13.7 1.0 O A:GLY45 2.7 15.5 1.0 CE1 A:HIS46 2.9 15.3 1.0 CE1 A:HIS117 3.1 13.3 1.0 CG A:HIS46 3.1 15.0 1.0 CG A:HIS117 3.1 13.6 1.0 SD A:MET121 3.2 14.6 1.0 CB A:CYS112 3.3 13.4 1.0 CA A:HIS46 3.4 14.8 1.0 CB A:HIS117 3.4 13.6 1.0 CB A:HIS46 3.5 15.0 1.0 C A:GLY45 3.6 15.6 1.0 CB A:PHE114 3.8 13.5 1.0 CE A:MET121 3.9 15.0 1.0 N A:HIS46 3.9 15.2 1.0 NE2 A:HIS46 4.1 15.3 1.0 CD2 A:HIS46 4.2 15.2 1.0 NE2 A:HIS117 4.2 13.3 1.0 CD2 A:HIS117 4.3 13.4 1.0 C A:HIS46 4.6 14.6 1.0 N A:ASN47 4.7 14.2 1.0 CG A:PHE114 4.7 13.6 1.0 CA A:CYS112 4.7 13.4 1.0 N A:PHE114 4.7 13.5 1.0 CG A:MET121 4.8 15.1 1.0 CA A:PHE114 4.9 13.6 1.0 CA A:HIS117 4.9 13.6 1.0 CA A:GLY45 5.0 16.0 1.0

Copper binding site 2 out of 2 in the Re(I)-Tricarbonly Diimine (Q107H)) Azurin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Re(I)-Tricarbonly Diimine (Q107H)) Azurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu902 b:16.2 occ:1.00 ND1 B:HIS46 2.0 16.2 1.0 ND1 B:HIS117 2.1 15.3 1.0 SG B:CYS112 2.2 14.4 1.0 O B:GLY45 2.7 17.0 1.0 CE1 B:HIS46 2.8 16.3 1.0 CE1 B:HIS117 3.0 15.2 1.0 CG B:HIS46 3.0 16.5 1.0 CG B:HIS117 3.1 15.2 1.0 SD B:MET121 3.3 16.2 1.0 CA B:HIS46 3.3 16.6 1.0 CB B:CYS112 3.3 14.2 1.0 CB B:HIS46 3.5 16.5 1.0 CB B:HIS117 3.5 15.1 1.0 C B:GLY45 3.6 17.3 1.0 CB B:PHE114 3.8 15.2 1.0 N B:HIS46 3.9 16.9 1.0 CE B:MET121 4.0 15.8 1.0 NE2 B:HIS46 4.0 16.3 1.0 CD2 B:HIS46 4.1 16.4 1.0 NE2 B:HIS117 4.1 15.2 1.0 CD2 B:HIS117 4.2 15.2 1.0 C B:HIS46 4.5 16.4 1.0 CG B:PHE114 4.6 15.4 1.0 N B:ASN47 4.6 16.1 1.0 CA B:CYS112 4.7 14.2 1.0 N B:PHE114 4.8 14.7 1.0 CG B:MET121 4.9 15.7 1.0 CA B:PHE114 4.9 15.0 1.0 CA B:GLY45 5.0 17.7 1.0 O B:MET44 5.0 18.7 1.0

A.J.Di Bilio, B.R.Crane, W.A.Wehbi, C.N.Kiser, M.M.Abu-Omar, R.M.Carlos, J.H.Richards, J.R.Winkler, H.B.Gray. Properties of Photogenerated Tryptophan and Tyrosyl Radicals in Structurally Characterized Proteins Containing Rhenium(I) Tricarbonyl Diimines. J.Am.Chem.Soc. V. 123 3181 2001.
ISSN: ISSN 0002-7863
PubMed: 11457048
DOI: 10.1021/JA0043183