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

Protein crystallography data

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

Iron Binding Sites:

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 6oyv

Go back to Iron Binding Sites List in 6oyv
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 6oyv

Go back to Iron Binding Sites List in 6oyv
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

Reference:

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
Page generated: Wed Aug 7 05:32:36 2024

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