Iron in PDB 6uez: Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol

All present enzymatic activity of Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol:
1.14.14.154;

The structure of Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol, PDB code: 6uez 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)	43.60 / 1.98
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.180, 165.070, 154.030, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.2

The binding sites of Iron atom in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol (pdb code 6uez). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol, PDB code: 6uez:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:37.8 occ:1.00 FE A:HEM601 0.0 37.8 1.0 ND A:HEM601 1.9 37.4 1.0 NA A:HEM601 2.0 36.1 1.0 NC A:HEM601 2.1 37.2 1.0 NB A:HEM601 2.1 38.9 1.0 SG A:CYS449 2.5 41.1 1.0 C1D A:HEM601 2.9 35.0 1.0 C4D A:HEM601 2.9 39.2 1.0 C1A A:HEM601 3.0 39.9 1.0 C4C A:HEM601 3.0 39.1 1.0 C4A A:HEM601 3.0 36.7 1.0 C4B A:HEM601 3.0 37.4 1.0 C1B A:HEM601 3.1 38.2 1.0 C1C A:HEM601 3.1 39.5 1.0 CHA A:HEM601 3.4 41.0 1.0 CHD A:HEM601 3.4 38.4 1.0 CHB A:HEM601 3.5 39.1 1.0 CHC A:HEM601 3.5 41.4 1.0 CB A:CYS449 3.5 39.5 1.0 CA A:CYS449 4.0 41.3 1.0 C8 A:LAN602 4.1 39.2 1.0 C2D A:HEM601 4.1 36.0 1.0 C3D A:HEM601 4.2 42.1 1.0 C3A A:HEM601 4.2 36.8 1.0 C2A A:HEM601 4.2 34.2 1.0 C3C A:HEM601 4.2 40.8 1.0 C2C A:HEM601 4.3 36.6 1.0 C2B A:HEM601 4.3 36.9 1.0 C3B A:HEM601 4.3 34.2 1.0 N A:ILE450 4.9 40.8 1.0

Iron binding site 2 out of 2 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Sterol 14A-Demethylase (CYP51) in Complex with the Substrate Lanosterol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:36.8 occ:1.00 FE B:HEM601 0.0 36.8 1.0 ND B:HEM601 1.9 37.6 1.0 NA B:HEM601 2.0 35.9 1.0 NC B:HEM601 2.1 38.5 1.0 NB B:HEM601 2.1 35.7 1.0 SG B:CYS449 2.3 41.2 1.0 C1D B:HEM601 2.9 37.2 1.0 C4D B:HEM601 2.9 38.6 1.0 C1A B:HEM601 3.0 40.3 1.0 C4C B:HEM601 3.0 39.7 1.0 C4A B:HEM601 3.0 36.2 1.0 C4B B:HEM601 3.0 37.0 1.0 C1B B:HEM601 3.0 36.8 1.0 C1C B:HEM601 3.1 36.5 1.0 CHA B:HEM601 3.4 38.2 1.0 CHD B:HEM601 3.4 38.5 1.0 CB B:CYS449 3.4 40.1 1.0 CHB B:HEM601 3.5 39.0 1.0 CHC B:HEM601 3.5 38.0 1.0 CA B:CYS449 4.0 37.3 1.0 C2D B:HEM601 4.1 37.8 1.0 C3D B:HEM601 4.1 37.4 1.0 C8 B:LAN602 4.2 36.1 1.0 C3A B:HEM601 4.2 37.7 1.0 C2A B:HEM601 4.2 32.9 1.0 C3C B:HEM601 4.2 41.3 1.0 C2C B:HEM601 4.3 38.0 1.0 C2B B:HEM601 4.3 35.5 1.0 C3B B:HEM601 4.3 34.8 1.0 N B:ILE450 4.9 39.0 1.0 N B:GLY451 5.0 35.4 1.0 C B:CYS449 5.0 38.4 1.0

T.Y.Hargrove, Z.Wawrzak, F.P.Guengerich, G.I.Lepesheva. A Requirement For An Active Proton Delivery Network Supports A Compound I Mediated C-C Bond Cleavage in CYP51 Catalysis J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X