Iron in PDB 2bt6: Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin

The structure of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin, PDB code: 2bt6 was solved by A.Halavaty, J.J.Mueller, J.Contzen, C.Jung, F.Hannemann, R.Bernhardt, M.Galander, F.Lendzian, U.Heinemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.510, 56.970, 79.080, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.6

The structure of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin also contains other interesting chemical elements:

Ruthenium	(Ru)	4 atoms
Magnesium	(Mg)	1 atom

The binding sites of Iron atom in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin (pdb code 2bt6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin, PDB code: 2bt6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1109 b:20.2 occ:1.00 FE1 A:FES1109 0.0 20.2 1.0 S2 A:FES1109 2.2 20.8 1.0 S1 A:FES1109 2.2 20.0 1.0 SG A:CYS92 2.3 18.4 1.0 SG A:CYS55 2.3 21.0 1.0 FE2 A:FES1109 2.7 20.3 1.0 CB A:CYS92 3.2 18.6 1.0 CB A:CYS55 3.4 20.1 1.0 CA A:GLY48 4.1 19.6 1.0 N A:CYS92 4.2 19.7 1.0 CA A:CYS92 4.3 18.3 1.0 SG A:CYS52 4.4 20.1 1.0 N A:GLY48 4.5 20.2 1.0 SG A:CYS46 4.5 20.4 1.0 CB A:LEU90 4.6 17.9 1.0 CA A:CYS55 4.6 19.6 1.0 N A:CYS55 4.6 19.9 1.0 C A:GLY48 4.7 19.3 1.0 O A:CYS52 4.8 20.5 1.0 N A:LEU50 4.9 20.4 1.0 N A:THR49 4.9 21.3 1.0

Iron binding site 2 out of 4 in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1109 b:20.3 occ:1.00 FE2 A:FES1109 0.0 20.3 1.0 S2 A:FES1109 2.2 20.8 1.0 S1 A:FES1109 2.3 20.0 1.0 SG A:CYS46 2.3 20.4 1.0 SG A:CYS52 2.3 20.1 1.0 FE1 A:FES1109 2.7 20.2 1.0 CB A:CYS46 3.5 20.6 1.0 CB A:CYS52 3.6 21.5 1.0 N A:CYS52 3.8 19.2 1.0 N A:CYS46 3.9 18.7 1.0 O A:CYS52 3.9 20.5 1.0 CA A:CYS52 4.0 19.0 1.0 CA A:CYS46 4.0 18.4 1.0 C A:CYS52 4.1 20.5 1.0 N A:GLY48 4.2 20.2 1.0 N A:ALA51 4.3 20.7 1.0 N A:LEU50 4.4 20.4 1.0 C A:CYS46 4.4 17.6 1.0 SG A:CYS55 4.4 21.0 1.0 N A:THR49 4.4 21.3 1.0 N A:GLU47 4.5 18.4 1.0 CA A:GLY48 4.5 19.6 1.0 SG A:CYS92 4.6 18.4 1.0 C A:ALA51 4.6 19.7 1.0 OG1 A:THR54 4.8 19.6 1.0 CA A:LEU50 4.8 20.9 1.0 C A:GLY48 4.9 19.3 1.0 C A:GLY44 4.9 19.9 1.0 N A:ALA45 5.0 19.7 1.0 N A:SER53 5.0 20.1 1.0

Iron binding site 3 out of 4 in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1109 b:20.4 occ:1.00 FE1 B:FES1109 0.0 20.4 1.0 S1 B:FES1109 2.2 20.7 1.0 S2 B:FES1109 2.2 21.2 1.0 SG B:CYS55 2.3 20.7 1.0 SG B:CYS92 2.3 17.6 1.0 FE2 B:FES1109 2.7 20.4 1.0 CB B:CYS92 3.2 19.4 1.0 CB B:CYS55 3.4 19.4 1.0 CA B:GLY48 4.2 21.8 1.0 N B:CYS92 4.2 18.2 1.0 CA B:CYS92 4.3 19.4 1.0 SG B:CYS52 4.4 20.4 1.0 N B:GLY48 4.5 19.3 1.0 SG B:CYS46 4.6 20.4 1.0 CA B:CYS55 4.6 20.0 1.0 CB B:LEU90 4.6 17.9 1.0 N B:CYS55 4.6 20.6 1.0 C B:GLY48 4.7 21.2 1.0 O B:CYS52 4.8 20.9 1.0 N B:LEU50 4.9 20.9 1.0 N B:THR49 5.0 23.6 1.0

Iron binding site 4 out of 4 in the Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Ru(Bpy)2(Mbpy)-Modified Bovine Adrenodoxin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1109 b:20.4 occ:1.00 FE2 B:FES1109 0.0 20.4 1.0 S1 B:FES1109 2.2 20.7 1.0 S2 B:FES1109 2.2 21.2 1.0 SG B:CYS46 2.3 20.4 1.0 SG B:CYS52 2.3 20.4 1.0 FE1 B:FES1109 2.7 20.4 1.0 CB B:CYS46 3.5 18.1 1.0 CB B:CYS52 3.6 19.5 1.0 N B:CYS52 3.7 19.2 1.0 N B:CYS46 3.8 18.4 1.0 O B:CYS52 3.9 20.9 1.0 CA B:CYS52 4.0 18.5 1.0 CA B:CYS46 4.1 17.3 1.0 C B:CYS52 4.1 19.4 1.0 N B:GLY48 4.2 19.3 1.0 N B:ALA51 4.3 19.3 1.0 N B:LEU50 4.4 20.9 1.0 SG B:CYS55 4.4 20.7 1.0 C B:CYS46 4.4 18.6 1.0 N B:THR49 4.4 23.6 1.0 N B:GLU47 4.5 19.6 1.0 SG B:CYS92 4.6 17.6 1.0 CA B:GLY48 4.6 21.8 1.0 C B:ALA51 4.6 18.2 1.0 OG1 B:THR54 4.8 20.8 1.0 CA B:LEU50 4.8 21.9 1.0 C B:GLY48 4.9 21.2 1.0 N B:ALA45 4.9 20.9 1.0 C B:GLY44 4.9 21.5 1.0 N B:SER53 4.9 19.0 1.0

A.Halavaty, J.J.Mueller, J.Contzen, C.Jung, F.Hannemann, R.Bernhardt, M.Galander, F.Lendzian, U.Heinemann. Light-Induced Reduction of Bovine Adrenodoxin Via the Covalently Bound Ruthenium(II) Bipyridyl Complex: Intramolecular Electron Transfer and Crystal Structure. Biochemistry V. 45 709 2006.
ISSN: ISSN 0006-2960
PubMed: 16411746
DOI: 10.1021/BI0510330