Iron in PDB 4dub: Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine

All present enzymatic activity of Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine:
1.14.14.1;

The structure of Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine, PDB code: 4dub 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)	38.58 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.912, 153.578, 61.098, 90.00, 95.10, 90.00
R / Rfree (%)	16.4 / 20.4

The binding sites of Iron atom in the Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine (pdb code 4dub). 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-9D7 Mri Sensor Bound to Dopamine, PDB code: 4dub:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine


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-9D7 Mri Sensor Bound to Dopamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:17.4 occ:1.00 FE A:HEM500 0.0 17.4 1.0 NC A:HEM500 2.0 19.2 1.0 NA A:HEM500 2.0 16.9 1.0 ND A:HEM500 2.0 21.9 1.0 N1 A:LDP501 2.0 16.1 1.0 NB A:HEM500 2.1 20.5 1.0 SG A:CYS400 2.2 17.8 1.0 C4C A:HEM500 3.0 18.3 1.0 C4A A:HEM500 3.0 14.2 1.0 C1C A:HEM500 3.0 17.9 1.0 C1D A:HEM500 3.0 18.5 1.0 C1B A:HEM500 3.0 16.2 1.0 C1A A:HEM500 3.1 17.7 1.0 C4B A:HEM500 3.1 15.5 1.0 C4D A:HEM500 3.1 16.9 1.0 C8 A:LDP501 3.2 20.8 1.0 CB A:CYS400 3.3 19.0 1.0 CHB A:HEM500 3.4 13.2 1.0 CHD A:HEM500 3.4 15.3 1.0 CHC A:HEM500 3.4 14.0 1.0 CHA A:HEM500 3.5 16.0 1.0 C7 A:LDP501 3.9 19.8 1.0 CA A:CYS400 4.0 17.2 1.0 C3C A:HEM500 4.2 17.4 1.0 C3A A:HEM500 4.3 14.8 1.0 C2D A:HEM500 4.3 20.1 1.0 C2C A:HEM500 4.3 17.9 1.0 C3B A:HEM500 4.3 17.6 1.0 C2A A:HEM500 4.3 15.8 1.0 C3D A:HEM500 4.3 19.6 1.0 C2B A:HEM500 4.4 16.9 1.0 C A:CYS400 4.8 18.5 1.0 N A:GLY402 4.8 17.0 1.0 O A:ALA264 4.9 22.3 1.0 N A:ILE401 5.0 17.7 1.0

Iron binding site 2 out of 2 in the Cytochrome P450 BM3H-9D7 Mri Sensor Bound to Dopamine


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-9D7 Mri Sensor Bound to Dopamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:16.3 occ:1.00 FE B:HEM500 0.0 16.3 1.0 NB B:HEM500 2.1 15.6 1.0 NC B:HEM500 2.1 17.0 1.0 ND B:HEM500 2.1 17.7 1.0 N1 B:LDP501 2.1 15.8 1.0 NA B:HEM500 2.1 13.9 1.0 SG B:CYS400 2.2 16.2 1.0 C4C B:HEM500 3.0 14.7 1.0 C4B B:HEM500 3.1 16.4 1.0 C4A B:HEM500 3.1 11.3 1.0 C1B B:HEM500 3.1 14.0 1.0 C1C B:HEM500 3.1 15.5 1.0 C1D B:HEM500 3.1 16.8 1.0 C1A B:HEM500 3.1 13.8 1.0 C4D B:HEM500 3.1 14.8 1.0 CHB B:HEM500 3.4 11.2 1.0 CHD B:HEM500 3.4 13.9 1.0 CB B:CYS400 3.4 14.7 1.0 CHC B:HEM500 3.4 16.0 1.0 C8 B:LDP501 3.5 15.2 1.0 CHA B:HEM500 3.5 15.0 1.0 C7 B:LDP501 3.9 14.2 1.0 CA B:CYS400 4.0 14.2 1.0 C3A B:HEM500 4.3 14.6 1.0 C3C B:HEM500 4.3 14.4 1.0 C2C B:HEM500 4.3 16.2 1.0 C2A B:HEM500 4.3 14.0 1.0 C3B B:HEM500 4.3 14.8 1.0 C2D B:HEM500 4.4 14.0 1.0 C2B B:HEM500 4.4 16.9 1.0 C3D B:HEM500 4.4 16.4 1.0 N B:GLY402 4.8 14.3 1.0 C B:CYS400 4.8 14.8 1.0 O B:ALA264 4.8 18.5 1.0 N B:ILE401 5.0 17.2 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