Iron in PDB 4dud: Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand

All present enzymatic activity of Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand:
1.14.14.1;

The structure of Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand, PDB code: 4dud was solved by E.M.Brustad, V.S.Lelyveld, C.D.Snow, N.Crook, F.M.Martinez, T.J.Scholl, A.Jasanoff, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.729, 153.303, 60.978, 90.00, 94.68, 90.00
R / Rfree (%)	16.6 / 20.8

The binding sites of Iron atom in the Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand (pdb code 4dud). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand, PDB code: 4dud:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:14.8 occ:1.00 FE A:HEM500 0.0 14.8 1.0 NC A:HEM500 2.0 14.2 1.0 NA A:HEM500 2.1 16.2 1.0 NB A:HEM500 2.1 15.9 1.0 ND A:HEM500 2.1 12.8 1.0 O A:HOH886 2.2 5.3 0.5 SG A:CYS400 2.2 13.9 1.0 C4C A:HEM500 3.0 13.8 1.0 C4B A:HEM500 3.0 10.5 1.0 C1C A:HEM500 3.1 14.6 1.0 C1B A:HEM500 3.1 11.8 1.0 C1A A:HEM500 3.1 12.2 1.0 C1D A:HEM500 3.1 13.7 1.0 C4D A:HEM500 3.1 13.3 1.0 C4A A:HEM500 3.1 13.9 1.0 CB A:CYS400 3.3 11.1 1.0 CHD A:HEM500 3.4 13.1 1.0 CHC A:HEM500 3.4 13.0 1.0 CHA A:HEM500 3.5 9.7 1.0 CHB A:HEM500 3.5 9.8 1.0 O A:HOH889 3.8 24.7 0.5 CA A:CYS400 4.0 12.3 1.0 O A:ALA264 4.1 21.8 1.0 C3C A:HEM500 4.2 15.4 1.0 C2C A:HEM500 4.3 13.8 1.0 C3B A:HEM500 4.3 11.2 1.0 C2A A:HEM500 4.3 15.3 1.0 C2B A:HEM500 4.3 9.9 1.0 C3A A:HEM500 4.3 10.8 1.0 C2D A:HEM500 4.3 14.8 1.0 C3D A:HEM500 4.4 14.6 1.0 O A:HOH887 4.5 30.2 0.5 CB A:ALA264 4.8 19.4 1.0 N A:GLY402 4.8 14.5 1.0 C A:CYS400 4.8 13.3 1.0 N A:ILE401 4.9 12.6 1.0 C A:ALA264 4.9 21.4 1.0

Iron binding site 2 out of 2 in the Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450 BM3H-2G9C6 Mri Sensor, No Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:14.2 occ:1.00 FE B:HEM500 0.0 14.2 1.0 NC B:HEM500 2.0 16.3 1.0 NB B:HEM500 2.1 15.4 1.0 NA B:HEM500 2.1 15.5 1.0 ND B:HEM500 2.1 13.5 1.0 O B:HOH870 2.1 9.1 0.5 SG B:CYS400 2.2 14.1 1.0 C4C B:HEM500 3.0 11.0 1.0 C4B B:HEM500 3.1 15.7 1.0 C1C B:HEM500 3.1 15.7 1.0 C1B B:HEM500 3.1 14.0 1.0 C1A B:HEM500 3.1 13.3 1.0 C1D B:HEM500 3.1 12.5 1.0 C4A B:HEM500 3.1 13.4 1.0 C4D B:HEM500 3.1 15.2 1.0 CB B:CYS400 3.3 12.2 1.0 CHD B:HEM500 3.4 12.0 1.0 CHC B:HEM500 3.4 16.9 1.0 CHA B:HEM500 3.5 11.0 1.0 CHB B:HEM500 3.5 8.9 1.0 O B:HOH873 3.8 25.5 0.5 CA B:CYS400 4.0 11.4 1.0 O B:ALA264 4.1 20.6 1.0 O B:HOH871 4.1 23.0 0.5 C3C B:HEM500 4.2 14.2 1.0 C2C B:HEM500 4.3 16.7 1.0 C3B B:HEM500 4.3 14.8 1.0 C2B B:HEM500 4.3 14.3 1.0 C2A B:HEM500 4.3 13.5 1.0 C3A B:HEM500 4.3 17.8 1.0 C3D B:HEM500 4.4 14.5 1.0 C2D B:HEM500 4.4 13.9 1.0 CB B:ALA264 4.7 17.7 1.0 N B:GLY402 4.7 12.0 1.0 C B:CYS400 4.8 12.6 1.0 C B:ALA264 4.9 18.6 1.0 N B:ILE401 4.9 13.0 1.0

E.M.Brustad, V.S.Lelyveld, C.D.Snow, N.Crook, S.T.Jung, F.M.Martinez, T.J.Scholl, A.Jasanoff, F.H.Arnold. Structure-Guided Directed Evolution of Highly Selective P450-Based Magnetic Resonance Imaging Sensors For Dopamine and Serotonin. J.Mol.Biol. V. 422 245 2012.
ISSN: ISSN 0022-2836
PubMed: 22659321
DOI: 10.1016/J.JMB.2012.05.029