Rhenium 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:

Copper

(Cu)

4 atoms

The binding sites of Rhenium 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 Rhenium atom.
In total 4 binding sites of Rhenium where determined in the Pseudomonas Aeruginosa E2Q/H83Q/T126H-Azurin Re(Phen)(Co)3, PDB code: 3ibo:
Jump to Rhenium binding site number: 1; 2; 3; 4;

Rhenium 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 Rhenium with other atoms in the Re 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:Re801 b:10.7 occ:1.00 RE A:REP801 0.0 10.7 1.0 C1 A:REP801 1.9 10.6 1.0 C3 A:REP801 1.9 10.9 1.0 C2 A:REP801 1.9 10.7 1.0 N2 A:REP801 2.2 10.3 1.0 N1 A:REP801 2.2 10.1 1.0 NE2 A:HIS126 2.2 9.3 1.0 C11 A:REP801 3.0 10.2 1.0 C12 A:REP801 3.0 10.2 1.0 O3 A:REP801 3.1 11.8 1.0 O1 A:REP801 3.1 11.8 1.0 O2 A:REP801 3.1 12.2 1.0 CE1 A:HIS126 3.2 8.2 1.0 C16 A:REP801 3.2 10.4 1.0 C7 A:REP801 3.2 10.2 1.0 CD2 A:HIS126 3.2 8.1 1.0 ND1 A:HIS126 4.3 8.1 1.0 CG A:HIS126 4.3 7.9 1.0 C13 A:REP801 4.4 10.3 1.0 C10 A:REP801 4.4 10.3 1.0 C15 A:REP801 4.5 10.2 1.0 C8 A:REP801 4.5 10.4 1.0 CG2 A:THR21 4.7 10.6 1.0 C14 A:REP801 5.0 10.3 1.0 C9 A:REP801 5.0 10.4 1.0

Rhenium 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 Rhenium with other atoms in the Re 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:Re801 b:22.9 occ:1.00 RE B:REP801 0.0 22.9 1.0 C2 B:REP801 1.9 23.0 1.0 C1 B:REP801 1.9 22.8 1.0 C3 B:REP801 1.9 22.8 1.0 N1 B:REP801 2.2 22.6 1.0 N2 B:REP801 2.2 22.6 1.0 NE2 B:HIS126 2.3 21.9 1.0 C11 B:REP801 3.0 22.6 1.0 C12 B:REP801 3.0 22.6 1.0 O3 B:REP801 3.1 23.1 1.0 O2 B:REP801 3.1 23.9 1.0 O1 B:REP801 3.1 23.4 1.0 CD2 B:HIS126 3.2 20.7 1.0 C7 B:REP801 3.2 22.6 1.0 C16 B:REP801 3.2 22.6 1.0 CE1 B:HIS126 3.3 20.9 1.0 CG B:HIS126 4.3 20.3 1.0 ND1 B:HIS126 4.4 20.7 1.0 C10 B:REP801 4.4 22.5 1.0 C13 B:REP801 4.4 22.4 1.0 C8 B:REP801 4.5 22.6 1.0 C15 B:REP801 4.5 22.4 1.0 C9 B:REP801 5.0 22.5 1.0 C14 B:REP801 5.0 22.3 1.0

Rhenium 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 Rhenium with other atoms in the Re 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:Re801 b:12.5 occ:1.00 RE C:REP801 0.0 12.5 1.0 C3 C:REP801 1.9 13.2 1.0 C2 C:REP801 1.9 13.3 1.0 C1 C:REP801 2.0 12.6 1.0 N2 C:REP801 2.1 13.1 1.0 N1 C:REP801 2.2 13.1 1.0 NE2 C:HIS126 2.2 11.8 1.0 C12 C:REP801 3.0 13.2 1.0 C11 C:REP801 3.0 13.5 1.0 O3 C:REP801 3.1 14.5 1.0 CE1 C:HIS126 3.1 11.0 1.0 O2 C:REP801 3.1 14.4 1.0 O1 C:REP801 3.1 13.4 1.0 C7 C:REP801 3.2 13.4 1.0 C16 C:REP801 3.2 13.2 1.0 CD2 C:HIS126 3.3 10.7 1.0 ND1 C:HIS126 4.2 10.8 1.0 CG C:HIS126 4.3 10.6 1.0 C13 C:REP801 4.4 13.6 1.0 C10 C:REP801 4.4 13.7 1.0 C15 C:REP801 4.5 13.5 1.0 C8 C:REP801 4.5 13.7 1.0 C14 C:REP801 4.9 13.5 1.0 C9 C:REP801 4.9 13.7 1.0

Rhenium 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 Rhenium with other atoms in the Re 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:Re801 b:8.8 occ:1.00 RE D:REP801 0.0 8.8 1.0 C1 D:REP801 1.9 8.7 1.0 C2 D:REP801 2.0 9.1 1.0 C3 D:REP801 2.0 9.1 1.0 N1 D:REP801 2.2 8.9 1.0 N2 D:REP801 2.2 9.1 1.0 NE2 D:HIS126 2.2 8.1 1.0 C11 D:REP801 3.0 8.9 1.0 C12 D:REP801 3.0 9.0 1.0 O3 D:REP801 3.1 9.5 1.0 O1 D:REP801 3.1 8.9 1.0 O2 D:REP801 3.1 9.9 1.0 CE1 D:HIS126 3.1 7.5 1.0 C7 D:REP801 3.2 9.2 1.0 C16 D:REP801 3.2 9.0 1.0 CD2 D:HIS126 3.3 7.5 1.0 ND1 D:HIS126 4.3 7.9 1.0 CG D:HIS126 4.4 7.6 1.0 C13 D:REP801 4.4 9.0 1.0 C10 D:REP801 4.4 9.2 1.0 C8 D:REP801 4.5 9.3 1.0 C15 D:REP801 4.5 9.2 1.0 CG2 D:THR21 4.7 13.1 1.0 C9 D:REP801 5.0 9.1 1.0 C14 D:REP801 5.0 9.0 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