Iron in PDB 6oyv: Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol

The structure of Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol, PDB code: 6oyv was solved by A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.27 / 3.10
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	162.362, 162.362, 95.694, 90.00, 90.00, 90.00
R / Rfree (%)	24.3 / 27.7

The binding sites of Iron atom in the Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol (pdb code 6oyv). 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 An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol, PDB code: 6oyv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:0.3 occ:1.00 FE A:HEM602 0.0 0.3 1.0 ND A:HEM602 2.0 0.0 1.0 NC A:HEM602 2.0 0.3 1.0 NA A:HEM602 2.1 0.4 1.0 NB A:HEM602 2.1 1.0 1.0 SG A:CYS470 3.0 0.2 1.0 C4C A:HEM602 3.0 0.0 1.0 C1D A:HEM602 3.0 0.2 1.0 C1A A:HEM602 3.0 0.9 1.0 C4D A:HEM602 3.0 0.1 1.0 C1C A:HEM602 3.1 0.6 1.0 C4A A:HEM602 3.1 0.7 1.0 C4B A:HEM602 3.1 0.1 1.0 C1B A:HEM602 3.1 0.7 1.0 HB2 A:CYS470 3.3 0.1 1.0 CHD A:HEM602 3.4 0.6 1.0 CHA A:HEM602 3.4 0.7 1.0 HB1 A:ALA330 3.5 0.4 1.0 CHC A:HEM602 3.5 1.0 1.0 CHB A:HEM602 3.5 0.5 1.0 H72 A:EST601 3.6 0.2 1.0 CB A:CYS470 3.7 1.0 1.0 H71 A:EST601 3.9 0.2 1.0 HA A:CYS470 4.0 0.2 1.0 H151 A:EST601 4.0 1.0 1.0 C3D A:HEM602 4.2 0.9 1.0 C7 A:EST601 4.2 0.5 1.0 C2D A:HEM602 4.2 0.4 1.0 C2A A:HEM602 4.2 0.2 1.0 C3C A:HEM602 4.2 1.0 1.0 C3A A:HEM602 4.3 0.5 1.0 C2C A:HEM602 4.3 0.6 1.0 C3B A:HEM602 4.3 0.3 1.0 C2B A:HEM602 4.3 0.6 1.0 HHD A:HEM602 4.4 0.7 1.0 HHA A:HEM602 4.4 0.7 1.0 CA A:CYS470 4.4 0.7 1.0 CB A:ALA330 4.4 0.8 1.0 HHC A:HEM602 4.4 1.0 1.0 HHB A:HEM602 4.4 0.0 1.0 HB3 A:CYS470 4.5 0.1 1.0 H A:GLY472 4.5 0.6 1.0 HG21 A:THR334 4.7 0.0 1.0 HG1 A:THR334 4.7 0.8 1.0 HB3 A:ALA330 4.7 0.4 1.0 H62 A:EST601 4.7 0.5 1.0 HB2 A:ALA330 4.8 0.4 1.0 H A:ILE471 4.9 0.1 1.0 C15 A:EST601 4.9 0.1 1.0 HD1 A:PHE463 5.0 0.5 1.0 O A:ALA330 5.0 0.5 1.0

Iron binding site 2 out of 2 in the Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:0.3 occ:1.00 FE B:HEM602 0.0 0.3 1.0 NA B:HEM602 2.0 0.8 1.0 NB B:HEM602 2.1 0.4 1.0 NC B:HEM602 2.1 0.2 1.0 ND B:HEM602 2.1 0.4 1.0 HG B:CYS470 2.8 0.7 1.0 SG B:CYS470 2.8 0.6 1.0 C1C B:HEM602 3.0 0.7 1.0 C4B B:HEM602 3.0 0.6 1.0 C1A B:HEM602 3.1 0.4 1.0 C4A B:HEM602 3.1 1.0 1.0 C4C B:HEM602 3.1 0.1 1.0 C1B B:HEM602 3.1 99.0 1.0 C4D B:HEM602 3.1 0.8 1.0 C1D B:HEM602 3.1 1.0 1.0 HB2 B:CYS470 3.2 0.6 1.0 CHC B:HEM602 3.4 0.3 1.0 CHA B:HEM602 3.4 0.2 1.0 CHB B:HEM602 3.4 98.1 1.0 CHD B:HEM602 3.4 0.5 1.0 CB B:CYS470 3.6 0.1 1.0 HB1 B:ALA330 3.6 0.7 1.0 H72 B:EST601 3.9 0.1 1.0 H71 B:EST601 3.9 0.1 1.0 HA B:CYS470 4.0 0.8 1.0 C2C B:HEM602 4.3 0.6 1.0 C3B B:HEM602 4.3 98.7 1.0 C3C B:HEM602 4.3 1.0 1.0 C2B B:HEM602 4.3 97.8 1.0 C2A B:HEM602 4.3 0.7 1.0 C3A B:HEM602 4.3 99.5 1.0 C3D B:HEM602 4.3 0.3 1.0 C2D B:HEM602 4.3 0.2 1.0 H152 B:EST601 4.3 0.5 1.0 HB3 B:CYS470 4.3 0.6 1.0 HHC B:HEM602 4.4 0.3 1.0 C7 B:EST601 4.4 0.9 1.0 CA B:CYS470 4.4 0.5 1.0 HG21 B:THR334 4.4 0.2 1.0 HHB B:HEM602 4.4 0.9 1.0 HHA B:HEM602 4.4 0.0 1.0 HHD B:HEM602 4.4 0.1 1.0 CB B:ALA330 4.5 0.9 1.0 H B:GLY472 4.7 0.2 1.0 HB3 B:ALA330 4.7 0.7 1.0 HD1 B:PHE463 4.8 0.9 1.0 H61 B:EST601 4.9 0.8 1.0 HB2 B:ALA330 5.0 0.7 1.0 O B:ALA330 5.0 95.1 1.0

A.G.Bart, K.L.Harris, E.M.J.Gillam, E.E.Scott. Structure of An Ancestral Mammalian Family 1B1 Cytochrome P450 with Increased Thermostability J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X