Iron in PDB 6m7x: Structure of Human CYP11B1 in Complex with Fadrozole

All present enzymatic activity of Structure of Human CYP11B1 in Complex with Fadrozole:
1.14.15.4;

The structure of Structure of Human CYP11B1 in Complex with Fadrozole, PDB code: 6m7x was solved by E.E.Scott, S.Brixius-Anderko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.45 / 2.10
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	140.570, 140.570, 145.777, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.8

The binding sites of Iron atom in the Structure of Human CYP11B1 in Complex with Fadrozole (pdb code 6m7x). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Human CYP11B1 in Complex with Fadrozole, PDB code: 6m7x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Human CYP11B1 in Complex with Fadrozole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human CYP11B1 in Complex with Fadrozole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:31.4 occ:1.00 FE A:HEM602 0.0 31.4 1.0 NA A:HEM602 2.0 30.9 1.0 ND A:HEM602 2.0 33.4 1.0 NB A:HEM602 2.0 30.5 1.0 NC A:HEM602 2.0 32.1 1.0 N06 A:JD7601 2.4 41.5 1.0 SG A:CYS450 2.6 32.1 1.0 C4A A:HEM602 3.0 30.5 1.0 C1A A:HEM602 3.1 31.7 1.0 C1B A:HEM602 3.1 28.4 1.0 C1D A:HEM602 3.1 31.8 1.0 C4D A:HEM602 3.1 33.7 1.0 C4C A:HEM602 3.1 33.1 1.0 C4B A:HEM602 3.1 29.3 1.0 C1C A:HEM602 3.1 36.6 1.0 HB2 A:CYS450 3.1 39.3 1.0 C05 A:JD7601 3.2 46.8 1.0 CB A:CYS450 3.4 32.8 1.0 C07 A:JD7601 3.4 51.7 1.0 H6 A:JD7601 3.4 56.1 1.0 CHB A:HEM602 3.4 30.2 1.0 CHD A:HEM602 3.4 30.3 1.0 CHA A:HEM602 3.4 37.4 1.0 CHC A:HEM602 3.4 31.8 1.0 H7 A:JD7601 3.6 62.0 1.0 HA A:CYS450 3.8 38.4 1.0 H A:GLY452 4.1 41.0 1.0 CA A:CYS450 4.2 32.0 1.0 HB3 A:CYS450 4.2 39.3 1.0 HD1 A:PHE443 4.3 38.9 1.0 C3A A:HEM602 4.3 31.9 1.0 C2A A:HEM602 4.3 32.9 1.0 C3D A:HEM602 4.3 33.3 1.0 C2D A:HEM602 4.3 35.1 1.0 C2B A:HEM602 4.3 30.4 1.0 C3B A:HEM602 4.3 33.7 1.0 C3C A:HEM602 4.3 32.9 1.0 C2C A:HEM602 4.3 33.2 1.0 HHB A:HEM602 4.4 36.3 1.0 N04 A:JD7601 4.4 53.2 1.0 HHD A:HEM602 4.4 36.4 1.0 HHA A:HEM602 4.4 44.9 1.0 HHC A:HEM602 4.4 38.1 1.0 C08 A:JD7601 4.5 57.5 1.0 H13 A:JD7601 4.6 63.7 1.0 H A:LEU451 4.7 42.3 1.0 C A:CYS450 4.9 34.7 1.0 HA3 A:GLY452 4.9 41.9 1.0 N A:GLY452 4.9 34.2 1.0 HG21 A:THR318 4.9 46.9 1.0 N A:LEU451 5.0 35.2 1.0

Iron binding site 2 out of 2 in the Structure of Human CYP11B1 in Complex with Fadrozole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human CYP11B1 in Complex with Fadrozole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:30.5 occ:1.00 FE B:HEM602 0.0 30.5 1.0 NA B:HEM602 2.0 33.7 1.0 ND B:HEM602 2.0 34.8 1.0 NB B:HEM602 2.1 32.0 1.0 NC B:HEM602 2.1 32.4 1.0 N06 B:JD7601 2.4 41.1 1.0 SG B:CYS450 2.6 37.6 1.0 C1A B:HEM602 3.0 34.8 1.0 C4A B:HEM602 3.0 33.8 1.0 C4D B:HEM602 3.1 34.9 1.0 C1B B:HEM602 3.1 30.0 1.0 C1D B:HEM602 3.1 33.0 1.0 C4B B:HEM602 3.1 29.2 1.0 C4C B:HEM602 3.1 33.4 1.0 C1C B:HEM602 3.1 32.1 1.0 HB2 B:CYS450 3.1 42.3 1.0 C05 B:JD7601 3.3 46.7 1.0 CB B:CYS450 3.4 35.3 1.0 CHB B:HEM602 3.4 33.5 1.0 CHA B:HEM602 3.4 36.1 1.0 CHD B:HEM602 3.4 32.0 1.0 CHC B:HEM602 3.4 32.2 1.0 C07 B:JD7601 3.5 45.0 1.0 H6 B:JD7601 3.5 56.1 1.0 H7 B:JD7601 3.6 54.0 1.0 HA B:CYS450 3.7 41.8 1.0 H B:GLY452 4.1 43.1 1.0 CA B:CYS450 4.1 34.8 1.0 HD1 B:PHE443 4.2 41.9 1.0 HB3 B:CYS450 4.2 42.3 1.0 C2A B:HEM602 4.3 35.3 1.0 C3A B:HEM602 4.3 36.6 1.0 C3D B:HEM602 4.3 36.5 1.0 C2D B:HEM602 4.3 33.2 1.0 C2B B:HEM602 4.3 31.6 1.0 C3B B:HEM602 4.3 32.0 1.0 C3C B:HEM602 4.3 34.1 1.0 C2C B:HEM602 4.3 33.0 1.0 HHB B:HEM602 4.4 40.3 1.0 HHA B:HEM602 4.4 43.4 1.0 HHC B:HEM602 4.4 38.7 1.0 HHD B:HEM602 4.4 38.4 1.0 N04 B:JD7601 4.5 47.6 1.0 C08 B:JD7601 4.6 50.1 1.0 H B:LEU451 4.7 45.8 1.0 H13 B:JD7601 4.8 59.7 1.0 C B:CYS450 4.8 37.3 1.0 N B:GLY452 4.9 35.9 1.0 N B:LEU451 5.0 38.2 1.0 HA3 B:GLY452 5.0 40.7 1.0 HE1 B:PHE443 5.0 40.7 1.0

S.Brixius-Anderko, E.E.Scott. Structure of Human Cortisol-Producing Cytochrome P450 11B1 Bound to the Breast Cancer Drug Fadrozole Provides Insights For Drug Design. J. Biol. Chem. V. 294 453 2019.
ISSN: ESSN 1083-351X
PubMed: 30425102
DOI: 10.1074/JBC.RA118.006214