Iron in PDB 6oyu: Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Alpha-Naphthoflavone

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

Resolution Low / High (Å)	48.15 / 2.95
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	164.641, 164.641, 96.301, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.8

The binding sites of Iron atom in the Structure of An Ancestral-Reconstructed Cytochrome P450 1B1 with Alpha-Naphthoflavone (pdb code 6oyu). 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 Alpha-Naphthoflavone, PDB code: 6oyu:
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 Alpha-Naphthoflavone


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 Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe605 b:35.1 occ:1.00 FE A:HEM605 0.0 35.1 1.0 NB A:HEM605 2.0 29.0 1.0 NA A:HEM605 2.0 32.2 1.0 ND A:HEM605 2.1 29.8 1.0 NC A:HEM605 2.1 26.1 1.0 SG A:CYS470 2.7 67.3 1.0 HB2 A:CYS470 2.9 36.6 1.0 C1B A:HEM605 3.0 30.2 1.0 C4A A:HEM605 3.0 28.6 1.0 C4B A:HEM605 3.0 31.9 1.0 C1A A:HEM605 3.1 30.3 1.0 C1C A:HEM605 3.1 26.9 1.0 C4D A:HEM605 3.1 24.8 1.0 C4C A:HEM605 3.1 32.9 1.0 C1D A:HEM605 3.1 31.8 1.0 CB A:CYS470 3.3 30.3 1.0 CHB A:HEM605 3.4 37.3 1.0 CHC A:HEM605 3.4 31.7 1.0 CHA A:HEM605 3.4 24.9 1.0 CHD A:HEM605 3.5 34.7 1.0 HB1 A:ALA330 3.5 47.1 1.0 O A:HOH710 3.6 25.1 1.0 HA A:CYS470 3.9 41.4 1.0 HD1 A:PHE463 3.9 55.6 1.0 HB3 A:CYS470 4.1 36.6 1.0 C2B A:HEM605 4.2 26.5 1.0 CA A:CYS470 4.2 34.3 1.0 C3B A:HEM605 4.2 32.7 1.0 C3A A:HEM605 4.2 31.2 1.0 H A:GLY472 4.3 36.3 1.0 C2A A:HEM605 4.3 36.9 1.0 C2C A:HEM605 4.3 32.7 1.0 C3C A:HEM605 4.3 39.5 1.0 C3D A:HEM605 4.3 30.8 1.0 HE1 A:PHE463 4.3 60.7 1.0 C2D A:HEM605 4.3 31.7 1.0 HHB A:HEM605 4.3 45.1 1.0 HB3 A:ALA330 4.3 47.1 1.0 CB A:ALA330 4.4 39.0 1.0 HHC A:HEM605 4.4 38.3 1.0 HHA A:HEM605 4.4 30.2 1.0 HHD A:HEM605 4.4 42.0 1.0 HG21 A:THR334 4.6 31.8 1.0 CD1 A:PHE463 4.7 46.1 1.0 H A:ILE471 4.7 45.5 1.0 O A:ALA330 4.7 33.0 1.0 HB2 A:ALA330 4.8 47.1 1.0 CE1 A:PHE463 4.9 50.3 1.0

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


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 Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe605 b:31.4 occ:1.00 FE B:HEM605 0.0 31.4 1.0 NB B:HEM605 2.0 31.9 1.0 NA B:HEM605 2.0 25.7 1.0 NC B:HEM605 2.1 37.9 1.0 ND B:HEM605 2.1 36.6 1.0 SG B:CYS470 2.7 51.1 1.0 HB2 B:CYS470 2.9 34.3 1.0 C1B B:HEM605 3.0 34.7 1.0 C4A B:HEM605 3.0 26.2 1.0 C4B B:HEM605 3.0 30.8 1.0 C1A B:HEM605 3.0 28.4 1.0 C1C B:HEM605 3.1 34.4 1.0 C4C B:HEM605 3.1 35.9 1.0 C4D B:HEM605 3.1 32.4 1.0 C1D B:HEM605 3.1 32.6 1.0 CB B:CYS470 3.3 28.4 1.0 CHB B:HEM605 3.4 31.3 1.0 CHC B:HEM605 3.4 33.1 1.0 CHA B:HEM605 3.4 30.5 1.0 CHD B:HEM605 3.5 33.8 1.0 HA B:CYS470 3.5 36.4 1.0 O B:HOH706 3.8 24.2 1.0 HB1 B:ALA330 3.9 38.0 1.0 CA B:CYS470 4.0 30.1 1.0 HB3 B:CYS470 4.1 34.3 1.0 C3A B:HEM605 4.2 25.6 1.0 C2A B:HEM605 4.2 27.7 1.0 C2B B:HEM605 4.2 26.8 1.0 C3B B:HEM605 4.2 31.2 1.0 C2C B:HEM605 4.3 34.2 1.0 C3C B:HEM605 4.3 37.0 1.0 C3D B:HEM605 4.3 31.7 1.0 C2D B:HEM605 4.3 34.1 1.0 HD1 B:PHE463 4.3 45.0 1.0 O B:HOH720 4.4 27.9 1.0 HHB B:HEM605 4.4 37.8 1.0 HHC B:HEM605 4.4 39.9 1.0 H B:GLY472 4.4 36.4 1.0 HHA B:HEM605 4.4 36.9 1.0 HHD B:HEM605 4.5 40.9 1.0 HG21 B:THR334 4.5 36.3 1.0 O B:ALA330 4.6 32.3 1.0 CB B:ALA330 4.7 31.4 1.0 HB3 B:ALA330 4.7 38.0 1.0 H B:ILE471 4.7 42.9 1.0 C B:CYS470 4.9 31.7 1.0 HG1 B:THR334 4.9 41.5 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