Iron in PDB 6yrj: Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Protein crystallography data
The structure of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State, PDB code: 6yrj
was solved by
M.Lucic,
D.A.Axford,
R.L.Owen,
J.A.R.Worrall,
M.A.Hough,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
13.00 /
1.85
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
86,
120.4,
197.5,
90,
90,
90
|
R / Rfree (%)
|
15.9 /
19.2
|
Other elements in 6yrj:
The structure of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
(pdb code 6yrj). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State, PDB code: 6yrj:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 1 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:24.4
occ:1.00
|
FE
|
A:HEM401
|
0.0
|
24.4
|
1.0
|
ND
|
A:HEM401
|
2.0
|
24.6
|
1.0
|
NA
|
A:HEM401
|
2.0
|
24.5
|
1.0
|
NB
|
A:HEM401
|
2.0
|
23.9
|
1.0
|
NE2
|
A:HIS225
|
2.0
|
22.8
|
1.0
|
NC
|
A:HEM401
|
2.1
|
23.4
|
1.0
|
C1D
|
A:HEM401
|
3.0
|
22.7
|
1.0
|
C4D
|
A:HEM401
|
3.0
|
24.1
|
1.0
|
C1B
|
A:HEM401
|
3.0
|
23.4
|
1.0
|
C4A
|
A:HEM401
|
3.0
|
23.7
|
1.0
|
C4B
|
A:HEM401
|
3.0
|
23.9
|
1.0
|
CD2
|
A:HIS225
|
3.0
|
24.2
|
1.0
|
C1A
|
A:HEM401
|
3.0
|
23.2
|
1.0
|
C4C
|
A:HEM401
|
3.0
|
25.4
|
1.0
|
CE1
|
A:HIS225
|
3.1
|
24.5
|
1.0
|
C1C
|
A:HEM401
|
3.1
|
23.7
|
1.0
|
CHB
|
A:HEM401
|
3.4
|
24.1
|
1.0
|
CHD
|
A:HEM401
|
3.4
|
26.1
|
1.0
|
CHC
|
A:HEM401
|
3.4
|
22.2
|
1.0
|
CHA
|
A:HEM401
|
3.4
|
23.4
|
1.0
|
NH1
|
A:ARG243
|
4.1
|
27.8
|
1.0
|
ND1
|
A:HIS225
|
4.2
|
23.3
|
1.0
|
CG
|
A:HIS225
|
4.2
|
23.5
|
1.0
|
C3A
|
A:HEM401
|
4.2
|
23.3
|
1.0
|
C2B
|
A:HEM401
|
4.2
|
24.3
|
1.0
|
C2D
|
A:HEM401
|
4.2
|
23.7
|
1.0
|
C2A
|
A:HEM401
|
4.2
|
22.6
|
1.0
|
C3B
|
A:HEM401
|
4.3
|
23.7
|
1.0
|
C3D
|
A:HEM401
|
4.3
|
23.0
|
1.0
|
C2C
|
A:HEM401
|
4.3
|
23.5
|
1.0
|
C3C
|
A:HEM401
|
4.3
|
23.7
|
1.0
|
CD
|
A:ARG243
|
4.4
|
28.0
|
1.0
|
ND2
|
A:ASN245
|
4.4
|
31.0
|
1.0
|
CZ
|
A:ARG243
|
4.7
|
28.3
|
1.0
|
NE
|
A:ARG243
|
4.8
|
29.0
|
1.0
|
|
Iron binding site 2 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 2 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:26.0
occ:1.00
|
FE
|
B:HEM401
|
0.0
|
26.0
|
1.0
|
ND
|
B:HEM401
|
1.9
|
26.0
|
1.0
|
NA
|
B:HEM401
|
2.0
|
23.3
|
1.0
|
NC
|
B:HEM401
|
2.0
|
24.3
|
1.0
|
NB
|
B:HEM401
|
2.1
|
25.6
|
1.0
|
NE2
|
B:HIS225
|
2.1
|
28.1
|
1.0
|
C4D
|
B:HEM401
|
2.9
|
23.2
|
1.0
|
C1D
|
B:HEM401
|
3.0
|
24.9
|
1.0
|
C1A
|
B:HEM401
|
3.0
|
24.1
|
1.0
|
C4C
|
B:HEM401
|
3.0
|
23.5
|
1.0
|
C4A
|
B:HEM401
|
3.0
|
22.9
|
1.0
|
CD2
|
B:HIS225
|
3.0
|
27.0
|
1.0
|
C4B
|
B:HEM401
|
3.1
|
25.9
|
1.0
|
C1C
|
B:HEM401
|
3.1
|
22.9
|
1.0
|
C1B
|
B:HEM401
|
3.1
|
24.2
|
1.0
|
CE1
|
B:HIS225
|
3.1
|
25.5
|
1.0
|
CHA
|
B:HEM401
|
3.4
|
24.0
|
1.0
|
CHD
|
B:HEM401
|
3.4
|
24.1
|
1.0
|
CHC
|
B:HEM401
|
3.5
|
23.1
|
1.0
|
CHB
|
B:HEM401
|
3.5
|
23.6
|
1.0
|
CG
|
B:HIS225
|
4.2
|
25.2
|
1.0
|
ND1
|
B:HIS225
|
4.2
|
26.8
|
1.0
|
C2D
|
B:HEM401
|
4.2
|
24.7
|
1.0
|
NH1
|
B:ARG243
|
4.2
|
29.8
|
1.0
|
C3A
|
B:HEM401
|
4.2
|
24.0
|
1.0
|
C2A
|
B:HEM401
|
4.2
|
23.0
|
1.0
|
C3D
|
B:HEM401
|
4.2
|
24.8
|
1.0
|
C3C
|
B:HEM401
|
4.2
|
25.4
|
1.0
|
C2C
|
B:HEM401
|
4.3
|
24.7
|
1.0
|
C3B
|
B:HEM401
|
4.3
|
25.2
|
1.0
|
CD
|
B:ARG243
|
4.3
|
27.9
|
1.0
|
C2B
|
B:HEM401
|
4.3
|
25.9
|
1.0
|
ND2
|
B:ASN245
|
4.4
|
28.6
|
1.0
|
CZ
|
B:ARG243
|
4.6
|
29.4
|
1.0
|
NE
|
B:ARG243
|
4.7
|
29.6
|
1.0
|
|
Iron binding site 3 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 3 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe401
b:25.3
occ:1.00
|
FE
|
C:HEM401
|
0.0
|
25.3
|
1.0
|
ND
|
C:HEM401
|
1.9
|
23.2
|
1.0
|
NA
|
C:HEM401
|
2.0
|
24.6
|
1.0
|
NB
|
C:HEM401
|
2.0
|
23.7
|
1.0
|
NE2
|
C:HIS225
|
2.0
|
24.4
|
1.0
|
NC
|
C:HEM401
|
2.1
|
24.2
|
1.0
|
C4D
|
C:HEM401
|
3.0
|
23.7
|
1.0
|
C1D
|
C:HEM401
|
3.0
|
23.4
|
1.0
|
C4B
|
C:HEM401
|
3.0
|
26.9
|
1.0
|
C4A
|
C:HEM401
|
3.0
|
24.9
|
1.0
|
CE1
|
C:HIS225
|
3.0
|
25.0
|
1.0
|
C1B
|
C:HEM401
|
3.0
|
25.6
|
1.0
|
CD2
|
C:HIS225
|
3.0
|
25.2
|
1.0
|
C1A
|
C:HEM401
|
3.0
|
23.3
|
1.0
|
C4C
|
C:HEM401
|
3.1
|
25.9
|
1.0
|
C1C
|
C:HEM401
|
3.1
|
24.3
|
1.0
|
CHB
|
C:HEM401
|
3.4
|
24.1
|
1.0
|
CHA
|
C:HEM401
|
3.4
|
25.4
|
1.0
|
CHC
|
C:HEM401
|
3.4
|
24.5
|
1.0
|
CHD
|
C:HEM401
|
3.4
|
23.0
|
1.0
|
ND1
|
C:HIS225
|
4.1
|
24.0
|
1.0
|
NH1
|
C:ARG243
|
4.2
|
27.7
|
1.0
|
CG
|
C:HIS225
|
4.2
|
26.3
|
1.0
|
C3A
|
C:HEM401
|
4.2
|
24.6
|
1.0
|
C3D
|
C:HEM401
|
4.2
|
24.2
|
1.0
|
C2D
|
C:HEM401
|
4.2
|
25.6
|
1.0
|
C2A
|
C:HEM401
|
4.2
|
24.1
|
1.0
|
C3B
|
C:HEM401
|
4.3
|
24.1
|
1.0
|
C3C
|
C:HEM401
|
4.3
|
24.8
|
1.0
|
C2B
|
C:HEM401
|
4.3
|
23.3
|
1.0
|
C2C
|
C:HEM401
|
4.3
|
26.3
|
1.0
|
CD
|
C:ARG243
|
4.4
|
31.0
|
1.0
|
ND2
|
C:ASN245
|
4.5
|
31.9
|
1.0
|
CZ
|
C:ARG243
|
4.7
|
31.0
|
1.0
|
NE
|
C:ARG243
|
4.8
|
29.7
|
1.0
|
|
Iron binding site 4 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 4 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe401
b:23.4
occ:1.00
|
FE
|
D:HEM401
|
0.0
|
23.4
|
1.0
|
ND
|
D:HEM401
|
1.9
|
22.0
|
1.0
|
NA
|
D:HEM401
|
2.0
|
23.9
|
1.0
|
NE2
|
D:HIS225
|
2.0
|
23.6
|
1.0
|
NB
|
D:HEM401
|
2.0
|
24.5
|
1.0
|
NC
|
D:HEM401
|
2.0
|
21.8
|
1.0
|
C4D
|
D:HEM401
|
3.0
|
23.2
|
1.0
|
CD2
|
D:HIS225
|
3.0
|
24.1
|
1.0
|
C4B
|
D:HEM401
|
3.0
|
24.6
|
1.0
|
C1D
|
D:HEM401
|
3.0
|
22.0
|
1.0
|
C1A
|
D:HEM401
|
3.0
|
24.5
|
1.0
|
C1C
|
D:HEM401
|
3.0
|
20.6
|
1.0
|
CE1
|
D:HIS225
|
3.0
|
24.4
|
1.0
|
C1B
|
D:HEM401
|
3.0
|
24.7
|
1.0
|
C4C
|
D:HEM401
|
3.1
|
22.4
|
1.0
|
C4A
|
D:HEM401
|
3.1
|
23.8
|
1.0
|
CHC
|
D:HEM401
|
3.4
|
22.4
|
1.0
|
CHA
|
D:HEM401
|
3.4
|
22.3
|
1.0
|
CHD
|
D:HEM401
|
3.4
|
22.4
|
1.0
|
CHB
|
D:HEM401
|
3.5
|
23.0
|
1.0
|
CG
|
D:HIS225
|
4.1
|
23.8
|
1.0
|
ND1
|
D:HIS225
|
4.1
|
22.7
|
1.0
|
C3B
|
D:HEM401
|
4.2
|
25.0
|
1.0
|
C2A
|
D:HEM401
|
4.2
|
22.0
|
1.0
|
NH1
|
D:ARG243
|
4.2
|
27.2
|
1.0
|
C3A
|
D:HEM401
|
4.2
|
23.1
|
1.0
|
C2C
|
D:HEM401
|
4.2
|
23.7
|
1.0
|
C3D
|
D:HEM401
|
4.2
|
21.8
|
1.0
|
C2B
|
D:HEM401
|
4.2
|
24.0
|
1.0
|
C2D
|
D:HEM401
|
4.3
|
23.4
|
1.0
|
C3C
|
D:HEM401
|
4.3
|
21.6
|
1.0
|
CD
|
D:ARG243
|
4.3
|
28.0
|
1.0
|
ND2
|
D:ASN245
|
4.4
|
28.8
|
1.0
|
CZ
|
D:ARG243
|
4.7
|
27.2
|
1.0
|
NE
|
D:ARG243
|
4.7
|
28.4
|
1.0
|
|
Iron binding site 5 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 5 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe401
b:26.1
occ:1.00
|
FE
|
E:HEM401
|
0.0
|
26.1
|
1.0
|
ND
|
E:HEM401
|
1.9
|
25.8
|
1.0
|
NE2
|
E:HIS225
|
2.0
|
27.4
|
1.0
|
NA
|
E:HEM401
|
2.0
|
27.0
|
1.0
|
NB
|
E:HEM401
|
2.0
|
26.8
|
1.0
|
NC
|
E:HEM401
|
2.1
|
27.7
|
1.0
|
C4D
|
E:HEM401
|
2.9
|
29.0
|
1.0
|
C1D
|
E:HEM401
|
3.0
|
26.8
|
1.0
|
CE1
|
E:HIS225
|
3.0
|
28.4
|
1.0
|
CD2
|
E:HIS225
|
3.0
|
25.3
|
1.0
|
C1B
|
E:HEM401
|
3.0
|
26.4
|
1.0
|
C4B
|
E:HEM401
|
3.0
|
27.8
|
1.0
|
C1A
|
E:HEM401
|
3.0
|
26.9
|
1.0
|
C4A
|
E:HEM401
|
3.1
|
26.3
|
1.0
|
C4C
|
E:HEM401
|
3.1
|
26.5
|
1.0
|
C1C
|
E:HEM401
|
3.1
|
24.9
|
1.0
|
CHA
|
E:HEM401
|
3.4
|
26.7
|
1.0
|
CHB
|
E:HEM401
|
3.4
|
24.7
|
1.0
|
CHD
|
E:HEM401
|
3.4
|
27.1
|
1.0
|
CHC
|
E:HEM401
|
3.4
|
25.3
|
1.0
|
ND1
|
E:HIS225
|
4.1
|
27.0
|
1.0
|
CG
|
E:HIS225
|
4.1
|
28.0
|
1.0
|
C2D
|
E:HEM401
|
4.2
|
27.5
|
1.0
|
C3D
|
E:HEM401
|
4.2
|
27.0
|
1.0
|
C3A
|
E:HEM401
|
4.2
|
26.4
|
1.0
|
C2B
|
E:HEM401
|
4.2
|
24.6
|
1.0
|
C2A
|
E:HEM401
|
4.2
|
25.5
|
1.0
|
NH1
|
E:ARG243
|
4.3
|
32.4
|
1.0
|
C3B
|
E:HEM401
|
4.3
|
27.7
|
1.0
|
C2C
|
E:HEM401
|
4.3
|
25.4
|
1.0
|
C3C
|
E:HEM401
|
4.3
|
24.9
|
1.0
|
CD
|
E:ARG243
|
4.3
|
29.6
|
1.0
|
ND2
|
E:ASN245
|
4.4
|
30.9
|
1.0
|
CZ
|
E:ARG243
|
4.7
|
31.3
|
1.0
|
NE
|
E:ARG243
|
4.7
|
30.0
|
1.0
|
|
Iron binding site 6 out
of 6 in 6yrj
Go back to
Iron Binding Sites List in 6yrj
Iron binding site 6 out
of 6 in the Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Sfx Structure of Dye-Type Peroxidase Dtpb in the Ferric State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe401
b:25.0
occ:1.00
|
FE
|
F:HEM401
|
0.0
|
25.0
|
1.0
|
ND
|
F:HEM401
|
1.9
|
23.8
|
1.0
|
NA
|
F:HEM401
|
2.0
|
22.3
|
1.0
|
NE2
|
F:HIS225
|
2.0
|
25.6
|
1.0
|
NC
|
F:HEM401
|
2.1
|
24.4
|
1.0
|
NB
|
F:HEM401
|
2.1
|
23.8
|
1.0
|
C1D
|
F:HEM401
|
2.9
|
25.4
|
1.0
|
C4D
|
F:HEM401
|
2.9
|
25.1
|
1.0
|
CD2
|
F:HIS225
|
3.0
|
27.0
|
1.0
|
C1A
|
F:HEM401
|
3.0
|
22.3
|
1.0
|
C4A
|
F:HEM401
|
3.0
|
21.5
|
1.0
|
CE1
|
F:HIS225
|
3.0
|
29.1
|
1.0
|
C4B
|
F:HEM401
|
3.0
|
23.9
|
1.0
|
C4C
|
F:HEM401
|
3.1
|
24.4
|
1.0
|
C1C
|
F:HEM401
|
3.1
|
24.5
|
1.0
|
C1B
|
F:HEM401
|
3.1
|
23.6
|
1.0
|
CHD
|
F:HEM401
|
3.4
|
24.4
|
1.0
|
CHA
|
F:HEM401
|
3.4
|
22.8
|
1.0
|
CHC
|
F:HEM401
|
3.4
|
24.7
|
1.0
|
CHB
|
F:HEM401
|
3.5
|
22.7
|
1.0
|
ND1
|
F:HIS225
|
4.1
|
26.4
|
1.0
|
CG
|
F:HIS225
|
4.1
|
25.8
|
1.0
|
NH1
|
F:ARG243
|
4.2
|
26.0
|
1.0
|
C3A
|
F:HEM401
|
4.2
|
21.8
|
1.0
|
C2A
|
F:HEM401
|
4.2
|
22.3
|
1.0
|
C2D
|
F:HEM401
|
4.2
|
24.5
|
1.0
|
C3D
|
F:HEM401
|
4.2
|
24.2
|
1.0
|
C2C
|
F:HEM401
|
4.3
|
24.3
|
1.0
|
C3C
|
F:HEM401
|
4.3
|
25.2
|
1.0
|
C3B
|
F:HEM401
|
4.3
|
25.9
|
1.0
|
C2B
|
F:HEM401
|
4.3
|
24.6
|
1.0
|
CD
|
F:ARG243
|
4.3
|
28.6
|
1.0
|
ND2
|
F:ASN245
|
4.4
|
33.5
|
1.0
|
CZ
|
F:ARG243
|
4.7
|
25.1
|
1.0
|
NE
|
F:ARG243
|
4.8
|
27.2
|
1.0
|
|
Reference:
M.Lucic,
D.A.Svistunenko,
M.T.Wilson,
A.K.Chaplin,
B.Davy,
A.Ebrahim,
D.Axford,
T.Tosha,
H.Sugimoto,
S.Owada,
F.S.N.Dworkowski,
I.Tews,
R.L.Owen,
M.A.Hough,
J.A.R.Worrall.
Serial Femtosecond Zero Dose Crystallography Captures A Water-Free Distal Heme Site in A Dye-Decolorising Peroxidase to Reveal A Catalytic Role For An Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl. V. 59 21656 2020.
ISSN: ESSN 1521-3773
PubMed: 32780931
DOI: 10.1002/ANIE.202008622
Page generated: Wed Aug 7 16:43:14 2024
|