Iron in PDB 6iq5: Crystal Structure of CYP1B1 and Inhibitor Having Azide Group

All present enzymatic activity of Crystal Structure of CYP1B1 and Inhibitor Having Azide Group:
1.14.14.1;

The structure of Crystal Structure of CYP1B1 and Inhibitor Having Azide Group, PDB code: 6iq5 was solved by M.Kubo, K.Yamamoto, T.Itoh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.80 / 3.70
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	135.190, 135.190, 302.170, 90.00, 90.00, 90.00
R / Rfree (%)	35.6 / 39.6

The binding sites of Iron atom in the Crystal Structure of CYP1B1 and Inhibitor Having Azide Group (pdb code 6iq5). 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 CYP1B1 and Inhibitor Having Azide Group, PDB code: 6iq5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP1B1 and Inhibitor Having Azide Group


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 CYP1B1 and Inhibitor Having Azide Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:0.8 occ:1.00 FE A:HEM901 0.0 0.8 1.0 ND A:HEM901 1.9 0.5 1.0 NA A:HEM901 2.0 1.0 1.0 NB A:HEM901 2.1 0.9 1.0 NC A:HEM901 2.1 0.3 1.0 SG A:CYS470 2.3 0.5 1.0 C4D A:HEM901 2.9 0.8 1.0 C1D A:HEM901 2.9 0.3 1.0 C1A A:HEM901 3.0 0.4 1.0 C4A A:HEM901 3.0 0.3 1.0 C1B A:HEM901 3.1 0.5 1.0 C4B A:HEM901 3.1 0.7 1.0 C4C A:HEM901 3.1 0.6 1.0 C1C A:HEM901 3.1 0.7 1.0 CHA A:HEM901 3.3 0.2 1.0 CHD A:HEM901 3.4 0.7 1.0 CHB A:HEM901 3.4 1.0 1.0 CHC A:HEM901 3.5 0.7 1.0 CB A:CYS470 3.5 0.8 1.0 C3D A:HEM901 4.1 0.4 1.0 C2D A:HEM901 4.2 0.6 1.0 C2A A:HEM901 4.2 0.8 1.0 C3A A:HEM901 4.2 0.2 1.0 CA A:CYS470 4.3 0.7 1.0 C2C A:HEM901 4.3 0.4 1.0 C2B A:HEM901 4.3 0.8 1.0 C3C A:HEM901 4.3 0.7 1.0 C3B A:HEM901 4.3 0.7 1.0 C16 A:AQ0902 4.7 0.1 1.0 CB A:ALA330 4.9 0.3 1.0 N A:ILE471 5.0 0.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP1B1 and Inhibitor Having Azide Group


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 CYP1B1 and Inhibitor Having Azide Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe900 b:0.7 occ:1.00 FE B:HEM900 0.0 0.7 1.0 ND B:HEM900 1.9 0.9 1.0 NA B:HEM900 2.0 0.3 1.0 NB B:HEM900 2.1 0.8 1.0 NC B:HEM900 2.1 0.5 1.0 SG B:CYS470 2.4 0.5 1.0 C4D B:HEM900 2.9 0.1 1.0 C1D B:HEM900 2.9 0.0 1.0 C1A B:HEM900 3.0 0.6 1.0 C4A B:HEM900 3.0 0.2 1.0 C4B B:HEM900 3.1 0.8 1.0 C1B B:HEM900 3.1 0.6 1.0 C1C B:HEM900 3.1 0.2 1.0 C4C B:HEM900 3.1 0.2 1.0 CHA B:HEM900 3.4 1.0 1.0 CHD B:HEM900 3.4 0.0 1.0 CHB B:HEM900 3.4 0.1 1.0 CHC B:HEM900 3.5 0.4 1.0 CB B:CYS470 3.6 0.4 1.0 C3D B:HEM900 4.2 0.4 1.0 C2D B:HEM900 4.2 0.0 1.0 C2A B:HEM900 4.2 0.5 1.0 C3A B:HEM900 4.2 0.4 1.0 CB B:ALA330 4.3 0.1 1.0 C2C B:HEM900 4.3 0.6 1.0 C2B B:HEM900 4.3 0.8 1.0 C3C B:HEM900 4.3 0.5 1.0 C3B B:HEM900 4.3 0.6 1.0 CA B:CYS470 4.4 0.2 1.0 N B:GLY472 5.0 0.4 1.0

M.Kubo, K.Yamamoto, T.Itoh. Design and Synthesis of Selective CYP1B1 Inhibitor Via Dearomatization of Alpha-Naphthoflavone. Bioorg. Med. Chem. V. 27 285 2019.
ISSN: ESSN 1464-3391
PubMed: 30553624
DOI: 10.1016/J.BMC.2018.11.045