Iron in PDB 3mzs: Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol

All present enzymatic activity of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol:
1.14.15.6;

The structure of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol, PDB code: 3mzs was solved by C.D.Stout, A.Annalora, N.Mast, I.Pikuleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.01 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	109.450, 94.630, 113.500, 90.00, 89.96, 90.00
R / Rfree (%)	26.6 / 28.1

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol (pdb code 3mzs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol, PDB code: 3mzs:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:44.0 occ:1.00 FE A:HEM500 0.0 44.0 1.0 NB A:HEM500 1.9 25.5 1.0 ND A:HEM500 1.9 36.7 1.0 NA A:HEM500 2.0 42.5 1.0 NC A:HEM500 2.1 44.5 1.0 SG A:CYS423 2.4 53.4 1.0 O2 A:HC9501 2.7 60.2 1.0 C4D A:HEM500 2.9 47.5 1.0 C1D A:HEM500 2.9 44.1 1.0 C1B A:HEM500 3.0 34.0 1.0 C4B A:HEM500 3.0 34.0 1.0 C1A A:HEM500 3.0 41.2 1.0 C4C A:HEM500 3.1 44.7 1.0 C4A A:HEM500 3.1 39.3 1.0 C1C A:HEM500 3.1 35.8 1.0 CHD A:HEM500 3.4 49.5 1.0 CHA A:HEM500 3.4 40.3 1.0 CHB A:HEM500 3.4 41.2 1.0 CHC A:HEM500 3.4 34.3 1.0 CB A:CYS423 3.7 51.4 1.0 C22 A:HC9501 3.7 55.0 1.0 C3C A:HEM500 4.1 40.9 1.0 C20 A:HC9501 4.2 54.9 1.0 C2B A:HEM500 4.2 28.2 1.0 C2C A:HEM500 4.2 43.2 1.0 C3D A:HEM500 4.2 45.5 1.0 C2D A:HEM500 4.2 42.2 1.0 C3B A:HEM500 4.3 29.4 1.0 CA A:CYS423 4.3 50.4 1.0 C2A A:HEM500 4.3 45.5 1.0 C3A A:HEM500 4.3 42.0 1.0 C21 A:HC9501 4.9 53.2 1.0 N A:GLY425 4.9 56.4 1.0 C23 A:HC9501 5.0 53.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:53.9 occ:1.00 FE B:HEM500 0.0 53.9 1.0 NB B:HEM500 1.9 34.2 1.0 ND B:HEM500 2.0 44.0 1.0 NA B:HEM500 2.0 48.3 1.0 NC B:HEM500 2.1 50.5 1.0 SG B:CYS423 2.4 57.5 1.0 O2 B:HC9501 2.7 68.1 1.0 C4B B:HEM500 2.9 41.0 1.0 C1B B:HEM500 3.0 42.2 1.0 C1D B:HEM500 3.0 48.8 1.0 C4D B:HEM500 3.0 50.0 1.0 C1A B:HEM500 3.0 45.9 1.0 C1C B:HEM500 3.0 45.0 1.0 C4A B:HEM500 3.1 44.8 1.0 C4C B:HEM500 3.1 50.9 1.0 CB B:CYS423 3.2 54.2 1.0 CHC B:HEM500 3.4 41.8 1.0 CHA B:HEM500 3.4 46.3 1.0 CHD B:HEM500 3.4 51.8 1.0 CHB B:HEM500 3.5 46.2 1.0 C22 B:HC9501 3.7 62.4 1.0 C2B B:HEM500 4.1 38.6 1.0 C2C B:HEM500 4.1 49.3 1.0 C3C B:HEM500 4.2 49.7 1.0 CA B:CYS423 4.2 53.3 1.0 C20 B:HC9501 4.2 61.9 1.0 C3B B:HEM500 4.2 40.0 1.0 C3D B:HEM500 4.2 47.7 1.0 C2D B:HEM500 4.2 45.4 1.0 C2A B:HEM500 4.3 47.9 1.0 C3A B:HEM500 4.3 44.0 1.0 C21 B:HC9501 4.8 58.5 1.0 C B:CYS423 4.9 53.0 1.0 C23 B:HC9501 5.0 64.3 1.0 N B:GLY425 5.0 58.1 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:54.8 occ:1.00 FE C:HEM500 0.0 54.8 1.0 ND C:HEM500 2.0 47.5 1.0 NB C:HEM500 2.0 37.1 1.0 NA C:HEM500 2.0 51.3 1.0 NC C:HEM500 2.1 52.6 1.0 O2 C:HC9501 2.3 63.5 1.0 SG C:CYS423 2.5 60.0 1.0 C4D C:HEM500 2.9 52.4 1.0 C1A C:HEM500 2.9 50.0 1.0 C1D C:HEM500 3.0 51.2 1.0 C4B C:HEM500 3.0 45.0 1.0 C1B C:HEM500 3.0 43.6 1.0 C4C C:HEM500 3.1 50.6 1.0 C4A C:HEM500 3.1 47.4 1.0 C1C C:HEM500 3.1 46.0 1.0 CHA C:HEM500 3.3 48.7 1.0 CHD C:HEM500 3.4 53.0 1.0 CHC C:HEM500 3.5 44.7 1.0 CHB C:HEM500 3.5 48.8 1.0 CB C:CYS423 3.6 58.1 1.0 C22 C:HC9501 3.7 57.2 1.0 C20 C:HC9501 4.0 56.4 1.0 C3C C:HEM500 4.2 47.8 1.0 C2C C:HEM500 4.2 50.6 1.0 C3D C:HEM500 4.2 50.0 1.0 C2B C:HEM500 4.2 40.4 1.0 C2D C:HEM500 4.2 47.6 1.0 C2A C:HEM500 4.2 50.7 1.0 C3A C:HEM500 4.3 49.0 1.0 C3B C:HEM500 4.3 41.1 1.0 CA C:CYS423 4.4 57.1 1.0 C21 C:HC9501 4.5 55.4 1.0 C23 C:HC9501 4.9 54.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Cytochrome P450 CYP11A1 in Complex with 22- Hydroxy-Cholesterol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:48.7 occ:1.00 FE D:HEM500 0.0 48.7 1.0 NB D:HEM500 1.9 22.1 1.0 ND D:HEM500 1.9 37.5 1.0 NA D:HEM500 2.0 41.3 1.0 NC D:HEM500 2.1 44.7 1.0 O2 D:HC9501 2.6 61.9 1.0 SG D:CYS423 2.6 53.8 1.0 C1D D:HEM500 2.9 43.5 1.0 C4D D:HEM500 2.9 43.4 1.0 C4B D:HEM500 3.0 31.3 1.0 C1B D:HEM500 3.0 30.1 1.0 C1A D:HEM500 3.0 39.2 1.0 C4C D:HEM500 3.0 45.9 1.0 C1C D:HEM500 3.1 36.5 1.0 C4A D:HEM500 3.1 38.4 1.0 CHD D:HEM500 3.3 48.7 1.0 CHA D:HEM500 3.4 37.9 1.0 CHB D:HEM500 3.4 38.3 1.0 CHC D:HEM500 3.4 32.3 1.0 C22 D:HC9501 3.5 56.0 1.0 CB D:CYS423 3.8 52.0 1.0 C20 D:HC9501 3.9 55.6 1.0 C2B D:HEM500 4.2 26.3 1.0 C3C D:HEM500 4.2 41.7 1.0 C2C D:HEM500 4.2 41.5 1.0 C2D D:HEM500 4.2 38.8 1.0 C3D D:HEM500 4.2 40.5 1.0 C3B D:HEM500 4.3 29.5 1.0 C2A D:HEM500 4.3 44.0 1.0 C3A D:HEM500 4.3 38.0 1.0 CA D:CYS423 4.4 50.7 1.0 C21 D:HC9501 4.4 56.4 1.0 C23 D:HC9501 4.8 54.8 1.0

N.Mast, A.J.Annalora, D.T.Lodowski, K.Palczewski, C.D.Stout, I.A.Pikuleva. Structural Basis For Three-Step Sequential Catalysis By the Cholesterol Side Chain Cleavage Enzyme CYP11A1. J.Biol.Chem. V. 286 5607 2011.
ISSN: ISSN 0021-9258
PubMed: 21159775
DOI: 10.1074/JBC.M110.188433