Iron in PDB 8sbi: Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State

All present enzymatic activity of Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State:
1.14.14.154;

The structure of Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State, PDB code: 8sbi was solved by T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 2.73
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	143.81, 55.64, 103.07, 90, 90, 90
R / Rfree (%)	23 / 24.6

The binding sites of Iron atom in the Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State (pdb code 8sbi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State, PDB code: 8sbi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State


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 Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:58.2 occ:1.00 FE A:HEM601 0.0 58.2 1.0 ND A:HEM601 2.0 49.8 1.0 NA A:HEM601 2.0 59.2 1.0 NC A:HEM601 2.1 55.8 1.0 NB A:HEM601 2.1 45.9 1.0 SG A:CYS449 2.3 68.8 1.0 C1D A:HEM601 3.0 47.4 1.0 C4C A:HEM601 3.0 45.9 1.0 C4D A:HEM601 3.0 52.1 1.0 C1A A:HEM601 3.0 46.6 1.0 C1B A:HEM601 3.1 41.4 1.0 C4A A:HEM601 3.1 46.7 1.0 C4B A:HEM601 3.1 42.1 1.0 C1C A:HEM601 3.1 42.1 1.0 CHD A:HEM601 3.4 46.7 1.0 CHA A:HEM601 3.4 50.3 1.0 CHB A:HEM601 3.4 45.5 1.0 CHC A:HEM601 3.5 39.8 1.0 CB A:CYS449 3.6 52.4 1.0 C2D A:HEM601 4.2 50.5 1.0 C3C A:HEM601 4.2 39.3 1.0 C2A A:HEM601 4.2 52.5 1.0 C2C A:HEM601 4.3 39.7 1.0 C3A A:HEM601 4.3 48.4 1.0 O A:ALA311 4.3 36.7 1.0 C3D A:HEM601 4.3 54.3 1.0 C2B A:HEM601 4.3 37.8 1.0 C3B A:HEM601 4.3 39.4 1.0 CA A:CYS449 4.4 55.1 1.0 C A:ALA311 5.0 38.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State


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 Human Sterol 14 Alpha-Demethylase (CYP51) in the Ligand-Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:42.3 occ:1.00 FE B:HEM601 0.0 42.3 1.0 ND B:HEM601 2.0 49.1 1.0 NA B:HEM601 2.0 46.3 1.0 NC B:HEM601 2.0 45.7 1.0 NB B:HEM601 2.1 43.4 1.0 SG B:CYS449 2.3 44.5 1.0 C1D B:HEM601 3.0 48.7 1.0 C4D B:HEM601 3.0 52.1 1.0 C4C B:HEM601 3.0 43.8 1.0 C1A B:HEM601 3.0 49.0 1.0 C4B B:HEM601 3.1 43.3 1.0 C1C B:HEM601 3.1 44.9 1.0 C1B B:HEM601 3.1 44.5 1.0 C4A B:HEM601 3.1 42.4 1.0 CHD B:HEM601 3.4 49.1 1.0 CHA B:HEM601 3.4 51.7 1.0 CHC B:HEM601 3.4 42.8 1.0 CHB B:HEM601 3.5 43.9 1.0 CB B:CYS449 3.5 50.0 1.0 O B:ALA311 4.0 51.7 1.0 C2D B:HEM601 4.2 53.0 1.0 C3C B:HEM601 4.2 44.9 1.0 C2C B:HEM601 4.2 44.6 1.0 C3D B:HEM601 4.2 56.4 1.0 C3A B:HEM601 4.3 48.6 1.0 C2A B:HEM601 4.3 52.6 1.0 C2B B:HEM601 4.3 48.8 1.0 C3B B:HEM601 4.3 44.2 1.0 CA B:CYS449 4.5 53.8 1.0 C B:ALA311 4.8 46.0 1.0

T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva. Structural Dynamics of Sterol 14 Alpha Demethylases Upon Catalysis To Be Published.