Copper in PDB 3ibo: Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3

The structure of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3, PDB code: 3ibo was solved by C.Gradinaru, B.R.Crane, J.Sudhamsu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.86 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.480, 56.710, 97.820, 90.00, 102.70, 90.00
R / Rfree (%)	20.6 / 21.7

The structure of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 also contains other interesting chemical elements:

Rhenium

(Re)

4 atoms

The binding sites of Copper atom in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 (pdb code 3ibo). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3, PDB code: 3ibo:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu901 b:4.1 occ:1.00 ND1 A:HIS46 2.0 3.5 1.0 ND1 A:HIS117 2.1 4.5 1.0 SG A:CYS112 2.2 3.7 1.0 O A:GLY45 2.7 4.3 1.0 CE1 A:HIS46 2.9 3.9 1.0 CE1 A:HIS117 3.0 4.2 1.0 CG A:HIS117 3.1 4.2 1.0 CG A:HIS46 3.1 3.7 1.0 CB A:CYS112 3.3 3.7 1.0 SD A:MET121 3.3 5.0 1.0 CA A:HIS46 3.4 4.0 1.0 CB A:HIS117 3.4 4.8 1.0 CB A:HIS46 3.6 3.7 1.0 C A:GLY45 3.6 4.3 1.0 CE A:MET121 3.8 5.3 1.0 CB A:PHE114 3.9 4.2 1.0 N A:HIS46 3.9 3.9 1.0 NE2 A:HIS46 4.1 3.9 1.0 NE2 A:HIS117 4.2 4.6 1.0 CD2 A:HIS117 4.2 4.3 1.0 CD2 A:HIS46 4.2 3.9 1.0 C A:HIS46 4.6 3.9 1.0 N A:ASN47 4.6 3.9 1.0 CA A:CYS112 4.7 3.4 1.0 CG A:PHE114 4.7 4.0 1.0 CG A:MET121 4.8 5.2 1.0 N A:PHE114 4.8 4.2 1.0 CA A:HIS117 4.9 5.1 1.0 CA A:PHE114 5.0 4.2 1.0 CA A:GLY45 5.0 4.5 1.0

Copper binding site 2 out of 4 in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu901 b:5.4 occ:1.00 ND1 B:HIS46 2.1 4.9 1.0 ND1 B:HIS117 2.1 5.0 1.0 SG B:CYS112 2.2 4.4 1.0 O B:GLY45 2.8 6.1 1.0 CE1 B:HIS46 2.9 5.0 1.0 CE1 B:HIS117 3.0 4.9 1.0 CG B:HIS117 3.1 4.9 1.0 CG B:HIS46 3.2 5.0 1.0 SD B:MET121 3.3 5.2 1.0 CB B:CYS112 3.3 4.2 1.0 CA B:HIS46 3.4 5.2 1.0 CB B:HIS117 3.4 4.8 1.0 CB B:HIS46 3.6 5.3 1.0 C B:GLY45 3.7 6.2 1.0 CB B:PHE114 3.8 4.8 1.0 CE B:MET121 4.0 5.6 1.0 N B:HIS46 4.0 5.8 1.0 NE2 B:HIS46 4.1 5.2 1.0 NE2 B:HIS117 4.2 5.0 1.0 CD2 B:HIS117 4.2 4.8 1.0 CD2 B:HIS46 4.2 5.1 1.0 C B:HIS46 4.6 4.8 1.0 N B:ASN47 4.6 4.5 1.0 CG B:PHE114 4.7 5.1 1.0 CA B:CYS112 4.7 4.2 1.0 CG B:MET121 4.7 5.6 1.0 N B:PHE114 4.8 4.8 1.0 CA B:PHE114 4.9 4.8 1.0 CA B:HIS117 4.9 5.0 1.0

Copper binding site 3 out of 4 in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu901 b:6.2 occ:1.00 ND1 C:HIS117 2.0 6.0 1.0 ND1 C:HIS46 2.1 6.3 1.0 SG C:CYS112 2.2 5.0 1.0 O C:GLY45 2.8 6.8 1.0 CE1 C:HIS46 2.9 6.2 1.0 CE1 C:HIS117 3.0 6.8 1.0 CG C:HIS117 3.1 6.3 1.0 CG C:HIS46 3.1 6.0 1.0 CB C:CYS112 3.3 5.0 1.0 SD C:MET121 3.3 7.0 1.0 CA C:HIS46 3.4 6.4 1.0 CB C:HIS117 3.4 6.2 1.0 CB C:HIS46 3.6 6.4 1.0 C C:GLY45 3.7 7.2 1.0 CB C:PHE114 3.8 6.5 1.0 CE C:MET121 4.0 7.2 1.0 N C:HIS46 4.0 6.9 1.0 NE2 C:HIS46 4.1 6.3 1.0 NE2 C:HIS117 4.1 6.8 1.0 CD2 C:HIS117 4.2 6.5 1.0 CD2 C:HIS46 4.2 6.0 1.0 C C:HIS46 4.5 6.3 1.0 N C:ASN47 4.6 6.1 1.0 CA C:CYS112 4.7 4.8 1.0 CG C:PHE114 4.7 6.6 1.0 N C:PHE114 4.8 6.3 1.0 CG C:MET121 4.8 7.4 1.0 CA C:HIS117 4.9 6.2 1.0 CA C:PHE114 4.9 6.3 1.0

Copper binding site 4 out of 4 in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu901 b:6.0 occ:1.00 ND1 D:HIS46 2.0 5.6 1.0 ND1 D:HIS117 2.1 5.5 1.0 SG D:CYS112 2.2 5.2 1.0 O D:GLY45 2.8 6.2 1.0 CE1 D:HIS46 3.0 5.9 1.0 CE1 D:HIS117 3.0 5.6 1.0 CG D:HIS117 3.1 5.7 1.0 CG D:HIS46 3.1 5.7 1.0 SD D:MET121 3.2 5.7 1.0 CB D:CYS112 3.3 5.0 1.0 CA D:HIS46 3.4 5.7 1.0 CB D:HIS117 3.4 5.7 1.0 CB D:HIS46 3.5 5.6 1.0 C D:GLY45 3.7 6.4 1.0 CE D:MET121 3.8 5.6 1.0 CB D:PHE114 3.8 5.9 1.0 N D:HIS46 4.0 6.0 1.0 NE2 D:HIS46 4.1 5.6 1.0 NE2 D:HIS117 4.1 5.7 1.0 CD2 D:HIS117 4.2 5.8 1.0 CD2 D:HIS46 4.2 5.8 1.0 C D:HIS46 4.6 5.5 1.0 N D:ASN47 4.6 5.2 1.0 CG D:PHE114 4.7 6.0 1.0 CA D:CYS112 4.7 5.1 1.0 CG D:MET121 4.7 6.2 1.0 N D:PHE114 4.8 5.5 1.0 CA D:HIS117 4.9 5.9 1.0 CA D:PHE114 4.9 5.8 1.0

A.M.Blanco-Rodriguez, M.Busby, K.Ronayne, M.Towrie, C.Gradinaru, J.Sudhamsu, J.Sykora, M.Hof, S.Zalis, A.J.Di Bilio, B.R.Crane, H.B.Gray, A.Vlcek. Relaxation Dynamics of Pseudomonas Aeruginosa Re(I)(Co)3(Alpha-Diimine)(Hisx)+ (X = 83, 107, 109, 124, 126)Cu(II) Azurins. J.Am.Chem.Soc. V. 131 11788 2009.
ISSN: ISSN 0002-7863
PubMed: 19639996
DOI: 10.1021/JA902744S