Rhenium 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:

Copper

(Cu)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 1 of Re(I)-Tricarbonly Diimine (Q107H)) Azurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Re903 b:22.1 occ:1.00 RE A:RTC903 0.0 22.1 1.0 C1 A:RTC903 1.9 22.3 1.0 C3 A:RTC903 1.9 22.2 1.0 C2 A:RTC903 1.9 22.2 1.0 N10 A:DPT904 2.2 22.3 1.0 N1 A:DPT904 2.2 22.2 1.0 NE2 A:HIS107 2.2 21.8 1.0 C1A A:DPT904 3.0 22.5 1.0 C10 A:DPT904 3.0 22.5 1.0 O3 A:RTC903 3.1 22.2 1.0 O1 A:RTC903 3.1 22.9 1.0 O2 A:RTC903 3.1 22.3 1.0 CE1 A:HIS107 3.1 21.5 1.0 C2 A:DPT904 3.2 22.3 1.0 C9 A:DPT904 3.2 22.6 1.0 CD2 A:HIS107 3.2 21.6 1.0 O A:HOH1003 3.7 42.6 1.0 ND1 A:HIS107 4.2 21.3 1.0 CG A:HIS107 4.3 21.2 1.0 C6A A:DPT904 4.4 22.6 1.0 C4A A:DPT904 4.4 22.4 1.0 C3 A:DPT904 4.5 22.3 1.0 C8 A:DPT904 4.5 22.6 1.0 C4 A:DPT904 4.9 22.4 1.0 C7 A:DPT904 4.9 22.6 1.0

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


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 2 of Re(I)-Tricarbonly Diimine (Q107H)) Azurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Re905 b:20.3 occ:1.00 RE B:RTC905 0.0 20.3 1.0 C1 B:RTC905 1.9 20.1 1.0 C2 B:RTC905 1.9 20.0 1.0 C3 B:RTC905 1.9 20.0 1.0 N10 B:DPT906 2.2 20.1 1.0 N1 B:DPT906 2.2 19.9 1.0 NE2 B:HIS107 2.2 19.4 1.0 C1A B:DPT906 3.0 20.1 1.0 C10 B:DPT906 3.0 20.1 1.0 O3 B:RTC905 3.1 20.5 1.0 O1 B:RTC905 3.1 20.8 1.0 O2 B:RTC905 3.1 20.5 1.0 C2 B:DPT906 3.2 20.0 1.0 C9 B:DPT906 3.2 20.2 1.0 CE1 B:HIS107 3.2 19.1 1.0 CD2 B:HIS107 3.2 19.0 1.0 ND1 B:HIS107 4.3 18.7 1.0 CG B:HIS107 4.3 18.8 1.0 C6A B:DPT906 4.4 20.1 1.0 C4A B:DPT906 4.4 20.0 1.0 C3 B:DPT906 4.5 19.9 1.0 C8 B:DPT906 4.5 20.2 1.0 O B:HOH1014 4.6 37.3 1.0 O A:HOH975 4.7 22.1 1.0 C7 B:DPT906 5.0 20.2 1.0 C4 B:DPT906 5.0 20.0 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