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
|