Iron in PDB 2j4s: P450 BM3 Heme Domain in Complex with Dmso

All present enzymatic activity of P450 BM3 Heme Domain in Complex with Dmso:
1.14.14.1;

The structure of P450 BM3 Heme Domain in Complex with Dmso, PDB code: 2j4s was solved by J.Kuper, W.Tuck-Seng, D.Roccatano, M.Wilmanns, U.Schwaneberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.78 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.598, 88.297, 151.274, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.3

The structure of P450 BM3 Heme Domain in Complex with Dmso also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the P450 BM3 Heme Domain in Complex with Dmso (pdb code 2j4s). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the P450 BM3 Heme Domain in Complex with Dmso, PDB code: 2j4s:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the P450 BM3 Heme Domain in Complex with Dmso


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P450 BM3 Heme Domain in Complex with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1456 b:17.5 occ:1.00 FE A:HEM1456 0.0 17.5 1.0 NA A:HEM1456 2.0 17.6 1.0 NB A:HEM1456 2.0 16.9 1.0 NC A:HEM1456 2.1 16.2 1.0 ND A:HEM1456 2.2 16.1 1.0 SG A:CYS400 2.3 16.2 1.0 C4A A:HEM1456 3.0 13.4 1.0 C1B A:HEM1456 3.0 16.6 1.0 C1A A:HEM1456 3.1 15.7 1.0 C4B A:HEM1456 3.1 16.0 1.0 C4C A:HEM1456 3.1 15.8 1.0 C4D A:HEM1456 3.1 16.9 1.0 C1C A:HEM1456 3.1 16.6 1.0 C1D A:HEM1456 3.2 18.5 1.0 CB A:CYS400 3.3 15.6 1.0 CHB A:HEM1456 3.4 13.8 1.0 CHA A:HEM1456 3.4 15.5 1.0 CHC A:HEM1456 3.5 15.2 1.0 CHD A:HEM1456 3.5 16.7 1.0 O A:HOH2241 3.6 36.7 1.0 CA A:CYS400 3.9 16.3 1.0 O A:ALA264 4.2 20.7 1.0 C3A A:HEM1456 4.2 16.6 1.0 C2A A:HEM1456 4.3 14.7 1.0 C2B A:HEM1456 4.3 16.5 1.0 C3B A:HEM1456 4.3 16.9 1.0 C3C A:HEM1456 4.3 16.2 1.0 C2C A:HEM1456 4.4 16.9 1.0 C3D A:HEM1456 4.4 17.8 1.0 C2D A:HEM1456 4.4 16.6 1.0 CB A:ALA264 4.5 21.5 1.0 C A:CYS400 4.6 15.5 1.0 N A:GLY402 4.6 16.1 1.0 C A:ALA264 4.7 21.7 1.0 N A:ILE401 4.8 15.3 1.0

Iron binding site 2 out of 2 in the P450 BM3 Heme Domain in Complex with Dmso


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of P450 BM3 Heme Domain in Complex with Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1456 b:17.7 occ:1.00 FE B:HEM1456 0.0 17.7 1.0 NB B:HEM1456 2.0 16.1 1.0 NC B:HEM1456 2.0 15.0 1.0 NA B:HEM1456 2.1 16.6 1.0 ND B:HEM1456 2.1 16.8 1.0 SG B:CYS400 2.3 20.9 1.0 C4B B:HEM1456 3.0 15.9 1.0 C4C B:HEM1456 3.0 17.5 1.0 C1B B:HEM1456 3.0 17.6 1.0 C1C B:HEM1456 3.1 17.0 1.0 C1D B:HEM1456 3.1 18.1 1.0 C4D B:HEM1456 3.1 18.7 1.0 C4A B:HEM1456 3.1 16.4 1.0 C1A B:HEM1456 3.1 17.4 1.0 CB B:CYS400 3.3 20.8 1.0 CHD B:HEM1456 3.4 17.7 1.0 CHC B:HEM1456 3.4 15.9 1.0 CHB B:HEM1456 3.4 15.4 1.0 CHA B:HEM1456 3.4 17.0 1.0 CA B:CYS400 3.9 20.0 1.0 O B:HOH2206 4.0 34.3 1.0 O B:ALA264 4.2 29.4 1.0 C3B B:HEM1456 4.2 15.9 1.0 C2B B:HEM1456 4.3 15.2 1.0 C3C B:HEM1456 4.3 17.8 1.0 C2C B:HEM1456 4.3 15.4 1.0 C3D B:HEM1456 4.3 18.6 1.0 C2D B:HEM1456 4.3 17.5 1.0 C3A B:HEM1456 4.3 15.1 1.0 C2A B:HEM1456 4.3 17.2 1.0 CB B:ALA264 4.5 28.6 1.0 N B:GLY402 4.6 20.8 1.0 C B:ALA264 4.7 29.1 1.0 C B:CYS400 4.7 20.1 1.0 N B:ILE401 4.9 20.4 1.0

J.Kuper, T.S.Wong, D.Roccatano, M.Wilmanns, U.Schwaneberg. Understanding A Mechanism of Organic Cosolvent Inactivation in Heme Monooxygenase P450 Bm-3. J.Am.Chem.Soc. V. 129 5786 2007.
ISSN: ISSN 0002-7863
PubMed: 17429965
DOI: 10.1021/JA067036X