Iron in PDB 4dty: Cytochrome P450 BM3H-8C8 Mri Sensor, No Ligand

All present enzymatic activity of Cytochrome P450 BM3H-8C8 Mri Sensor, No Ligand:
1.14.14.1;

The structure of Cytochrome P450 BM3H-8C8 Mri Sensor, No Ligand, PDB code: 4dty 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)	37.31 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.754, 145.661, 63.532, 90.00, 97.18, 90.00
R / Rfree (%)	17.6 / 21.2

The structure of Cytochrome P450 BM3H-8C8 Mri Sensor, No Ligand also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the Cytochrome P450 BM3H-8C8 Mri Sensor, No Ligand (pdb code 4dty). 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-8C8 Mri Sensor, No Ligand, PDB code: 4dty:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome P450 BM3H-8C8 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-8C8 Mri Sensor, No Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:11.2 occ:1.00 FE B:HEM501 0.0 11.2 1.0 ND B:HEM501 2.1 8.3 1.0 NB B:HEM501 2.1 9.8 1.0 NA B:HEM501 2.1 8.8 1.0 NC B:HEM501 2.1 10.2 1.0 SG B:CYS400 2.3 11.8 1.0 O B:HOH1046 2.4 18.2 0.5 C4B B:HEM501 3.1 10.0 1.0 C4D B:HEM501 3.1 10.7 1.0 C1C B:HEM501 3.1 9.0 1.0 C1D B:HEM501 3.1 9.0 1.0 C4A B:HEM501 3.1 7.0 1.0 C4C B:HEM501 3.1 13.0 1.0 C1A B:HEM501 3.1 11.1 1.0 C1B B:HEM501 3.1 9.8 1.0 CB B:CYS400 3.3 11.0 1.0 CHC B:HEM501 3.5 10.9 1.0 CHA B:HEM501 3.5 10.8 1.0 CHB B:HEM501 3.5 10.3 1.0 CHD B:HEM501 3.5 10.5 1.0 O B:HOH1047 3.5 16.8 0.5 CA B:CYS400 4.0 9.3 1.0 C2C B:HEM501 4.3 9.8 1.0 C3A B:HEM501 4.3 9.2 1.0 C3B B:HEM501 4.3 10.4 1.0 C2A B:HEM501 4.3 10.6 1.0 C2D B:HEM501 4.3 12.2 1.0 C3D B:HEM501 4.3 10.7 1.0 C2B B:HEM501 4.3 11.1 1.0 C3C B:HEM501 4.3 11.2 1.0 O B:HOH1048 4.5 25.6 1.0 O B:ALA264 4.5 18.5 1.0 C B:CYS400 4.8 9.6 1.0 N B:GLY402 4.8 10.4 1.0 N B:ILE401 5.0 10.2 1.0

Iron binding site 2 out of 2 in the Cytochrome P450 BM3H-8C8 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-8C8 Mri Sensor, No Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:11.3 occ:1.00 FE A:HEM500 0.0 11.3 1.0 O A:HOH989 1.8 17.6 0.5 ND A:HEM500 2.0 12.4 1.0 NB A:HEM500 2.0 11.2 1.0 NC A:HEM500 2.1 11.3 1.0 NA A:HEM500 2.1 11.8 1.0 SG A:CYS400 2.4 12.3 1.0 C4B A:HEM500 3.0 8.9 1.0 C1C A:HEM500 3.1 10.0 1.0 C4A A:HEM500 3.1 10.2 1.0 C1B A:HEM500 3.1 12.1 1.0 C4C A:HEM500 3.1 12.1 1.0 C1D A:HEM500 3.1 13.0 1.0 C1A A:HEM500 3.1 12.0 1.0 C4D A:HEM500 3.1 10.6 1.0 CB A:CYS400 3.3 11.2 1.0 CHC A:HEM500 3.4 11.2 1.0 CHB A:HEM500 3.4 10.7 1.0 CHD A:HEM500 3.5 12.6 1.0 CHA A:HEM500 3.5 9.4 1.0 O A:HOH607 3.5 22.3 0.5 CA A:CYS400 4.0 11.0 1.0 C2C A:HEM500 4.2 9.5 1.0 C2B A:HEM500 4.3 10.7 1.0 C3B A:HEM500 4.3 10.4 1.0 C3D A:HEM500 4.3 7.6 1.0 C3C A:HEM500 4.3 10.0 1.0 C2A A:HEM500 4.3 9.5 1.0 C2D A:HEM500 4.3 10.7 1.0 C3A A:HEM500 4.3 10.8 1.0 O A:ALA264 4.4 20.5 1.0 O A:HOH990 4.4 34.1 1.0 N A:GLY402 4.7 8.6 1.0 C A:CYS400 4.8 10.9 1.0 N A:ILE401 4.9 10.1 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