Iron in PDB 3npl: Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant

All present enzymatic activity of Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant:
1.14.14.1;

The structure of Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant, PDB code: 3npl was solved by M.Ener, Y.-T.Lee, D.B.Goodin, J.R.Winkler, H.B.Gray, L.Cheruzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	117.078, 117.078, 273.850, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.8

The structure of Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant also contains other interesting chemical elements:

Ruthenium

(Ru)

1 atom

The binding sites of Iron atom in the Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant (pdb code 3npl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant, PDB code: 3npl:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:22.8 occ:1.00 FE A:HEM500 0.0 22.8 1.0 NC A:HEM500 2.1 22.9 1.0 NB A:HEM500 2.1 22.9 1.0 ND A:HEM500 2.1 23.6 1.0 NA A:HEM500 2.1 22.8 1.0 SG A:CYS400 2.2 26.4 1.0 C1C A:HEM500 3.1 23.2 1.0 C4B A:HEM500 3.1 22.7 1.0 C4D A:HEM500 3.1 23.5 1.0 C4C A:HEM500 3.1 23.2 1.0 C1A A:HEM500 3.1 24.5 1.0 C1D A:HEM500 3.1 23.3 1.0 C4A A:HEM500 3.1 22.6 1.0 C1B A:HEM500 3.1 21.1 1.0 CB A:CYS400 3.3 26.8 1.0 CHC A:HEM500 3.4 23.3 1.0 CHA A:HEM500 3.4 24.5 1.0 CHD A:HEM500 3.5 24.1 1.0 CHB A:HEM500 3.5 22.6 1.0 CA A:CYS400 4.0 26.5 1.0 C3C A:HEM500 4.3 22.6 1.0 C2C A:HEM500 4.3 23.5 1.0 C3B A:HEM500 4.3 21.6 1.0 C2B A:HEM500 4.3 21.6 1.0 C3D A:HEM500 4.3 22.4 1.0 C2A A:HEM500 4.3 23.0 1.0 C3A A:HEM500 4.3 21.6 1.0 C2D A:HEM500 4.3 22.5 1.0 O A:ALA264 4.6 24.0 1.0 C A:CYS400 4.9 27.0 1.0 N A:GLY402 4.9 27.8 1.0 N A:ILE401 5.0 27.4 1.0 CE2 A:PHE87 5.0 26.8 1.0

Iron binding site 2 out of 2 in the Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:25.7 occ:1.00 FE B:HEM500 0.0 25.7 1.0 NB B:HEM500 2.0 20.5 1.0 ND B:HEM500 2.0 21.7 1.0 NA B:HEM500 2.0 21.6 1.0 NC B:HEM500 2.1 22.7 1.0 SG B:CYS400 2.3 26.6 1.0 C1B B:HEM500 3.0 21.3 1.0 C4B B:HEM500 3.0 21.5 1.0 C1D B:HEM500 3.0 22.6 1.0 C4A B:HEM500 3.0 21.5 1.0 C4D B:HEM500 3.1 23.2 1.0 C4C B:HEM500 3.1 22.8 1.0 C1A B:HEM500 3.1 23.3 1.0 C1C B:HEM500 3.1 23.7 1.0 CHB B:HEM500 3.4 20.3 1.0 CB B:CYS400 3.4 28.4 1.0 CHD B:HEM500 3.4 22.0 1.0 CHC B:HEM500 3.4 21.8 1.0 CHA B:HEM500 3.4 22.6 1.0 CA B:CYS400 4.0 27.7 1.0 C3B B:HEM500 4.2 20.8 1.0 C2B B:HEM500 4.3 20.9 1.0 C2D B:HEM500 4.3 21.5 1.0 C3A B:HEM500 4.3 22.0 1.0 C3D B:HEM500 4.3 23.0 1.0 C3C B:HEM500 4.3 24.4 1.0 C2A B:HEM500 4.3 24.3 1.0 C2C B:HEM500 4.3 24.9 1.0 O B:ALA264 4.7 24.9 1.0 CE2 B:PHE87 4.8 28.6 1.0 C B:CYS400 4.9 28.1 1.0 N B:GLY402 5.0 30.1 1.0 CB B:ALA264 5.0 25.5 1.0

M.Ener, Y.-T.Lee, D.B.Goodin, J.R.Winkler, H.B.Gray, L.Cheruzel. Structure of Ru(Bpy)2(A-Phen)(K97C) P450 BM3 Heme Domain, A Ruthenium Modified P450 BM3 Mutant To Be Published.