Iron in PDB 7q6r: Olep Mutant E89Y in Complex with 6DEB
Protein crystallography data
The structure of Olep Mutant E89Y in Complex with 6DEB, PDB code: 7q6r
was solved by
C.Savino,
L.C.Montemiglio,
B.Vallone,
C.Exertier,
I.Freda,
E.Gugole,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.07 /
2.44
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
248.135,
111.117,
160.543,
90,
129.67,
90
|
R / Rfree (%)
|
18.7 /
24.3
|
Iron Binding Sites:
The binding sites of Iron atom in the Olep Mutant E89Y in Complex with 6DEB
(pdb code 7q6r). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Olep Mutant E89Y in Complex with 6DEB, PDB code: 7q6r:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 7q6r
Go back to
Iron Binding Sites List in 7q6r
Iron binding site 1 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe501
b:39.4
occ:1.00
|
FE
|
A:HEM501
|
0.0
|
39.4
|
1.0
|
ND
|
A:HEM501
|
1.9
|
37.3
|
1.0
|
NA
|
A:HEM501
|
2.0
|
31.6
|
1.0
|
NB
|
A:HEM501
|
2.0
|
34.4
|
1.0
|
NC
|
A:HEM501
|
2.0
|
38.0
|
1.0
|
SG
|
A:CYS356
|
2.3
|
44.9
|
1.0
|
C1D
|
A:HEM501
|
2.9
|
37.9
|
1.0
|
C4D
|
A:HEM501
|
2.9
|
37.1
|
1.0
|
C4B
|
A:HEM501
|
3.0
|
41.2
|
1.0
|
C4C
|
A:HEM501
|
3.0
|
39.1
|
1.0
|
C1A
|
A:HEM501
|
3.0
|
33.8
|
1.0
|
C1B
|
A:HEM501
|
3.0
|
36.8
|
1.0
|
C1C
|
A:HEM501
|
3.1
|
38.9
|
1.0
|
C4A
|
A:HEM501
|
3.1
|
35.3
|
1.0
|
CHD
|
A:HEM501
|
3.4
|
36.6
|
1.0
|
CHC
|
A:HEM501
|
3.4
|
38.2
|
1.0
|
CHA
|
A:HEM501
|
3.4
|
33.2
|
1.0
|
CB
|
A:CYS356
|
3.4
|
39.7
|
1.0
|
CHB
|
A:HEM501
|
3.5
|
36.3
|
1.0
|
CA
|
A:CYS356
|
4.1
|
41.6
|
1.0
|
C23
|
A:DEB502
|
4.1
|
40.6
|
1.0
|
C2D
|
A:HEM501
|
4.2
|
35.8
|
1.0
|
C3D
|
A:HEM501
|
4.2
|
36.1
|
1.0
|
C3B
|
A:HEM501
|
4.2
|
38.7
|
1.0
|
C3C
|
A:HEM501
|
4.2
|
38.1
|
1.0
|
C2B
|
A:HEM501
|
4.2
|
38.8
|
1.0
|
C2C
|
A:HEM501
|
4.3
|
38.5
|
1.0
|
C2A
|
A:HEM501
|
4.3
|
32.3
|
1.0
|
C3A
|
A:HEM501
|
4.3
|
33.2
|
1.0
|
CG2
|
A:THR248
|
4.5
|
36.7
|
1.0
|
C8
|
A:DEB502
|
4.7
|
38.0
|
1.0
|
C
|
A:CYS356
|
4.9
|
41.8
|
1.0
|
N
|
A:ILE357
|
5.0
|
42.7
|
1.0
|
N
|
A:GLY358
|
5.0
|
44.4
|
1.0
|
CB
|
A:ALA244
|
5.0
|
35.3
|
1.0
|
|
Iron binding site 2 out
of 6 in 7q6r
Go back to
Iron Binding Sites List in 7q6r
Iron binding site 2 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe501
b:36.7
occ:1.00
|
FE
|
B:HEM501
|
0.0
|
36.7
|
1.0
|
ND
|
B:HEM501
|
1.9
|
31.9
|
1.0
|
NA
|
B:HEM501
|
2.0
|
30.8
|
1.0
|
NB
|
B:HEM501
|
2.1
|
32.4
|
1.0
|
NC
|
B:HEM501
|
2.1
|
33.8
|
1.0
|
SG
|
B:CYS356
|
2.3
|
39.6
|
1.0
|
C1D
|
B:HEM501
|
2.9
|
34.4
|
1.0
|
C4D
|
B:HEM501
|
2.9
|
34.1
|
1.0
|
C4B
|
B:HEM501
|
3.0
|
38.5
|
1.0
|
C1A
|
B:HEM501
|
3.0
|
33.0
|
1.0
|
C4A
|
B:HEM501
|
3.0
|
35.4
|
1.0
|
C4C
|
B:HEM501
|
3.0
|
34.3
|
1.0
|
C1B
|
B:HEM501
|
3.0
|
35.2
|
1.0
|
C1C
|
B:HEM501
|
3.1
|
37.3
|
1.0
|
CHA
|
B:HEM501
|
3.4
|
31.4
|
1.0
|
CHC
|
B:HEM501
|
3.4
|
36.8
|
1.0
|
CHD
|
B:HEM501
|
3.4
|
36.6
|
1.0
|
CB
|
B:CYS356
|
3.4
|
44.8
|
1.0
|
CHB
|
B:HEM501
|
3.5
|
37.5
|
1.0
|
C23
|
B:DEB502
|
4.1
|
42.7
|
1.0
|
CA
|
B:CYS356
|
4.1
|
42.6
|
1.0
|
C2D
|
B:HEM501
|
4.2
|
33.8
|
1.0
|
C3D
|
B:HEM501
|
4.2
|
36.5
|
1.0
|
C3A
|
B:HEM501
|
4.2
|
37.4
|
1.0
|
C2A
|
B:HEM501
|
4.2
|
33.6
|
1.0
|
C3C
|
B:HEM501
|
4.2
|
37.1
|
1.0
|
C3B
|
B:HEM501
|
4.2
|
39.0
|
1.0
|
C2C
|
B:HEM501
|
4.2
|
36.8
|
1.0
|
C2B
|
B:HEM501
|
4.2
|
36.2
|
1.0
|
CG2
|
B:THR248
|
4.6
|
41.7
|
1.0
|
C8
|
B:DEB502
|
4.7
|
41.6
|
1.0
|
C
|
B:CYS356
|
4.9
|
43.4
|
1.0
|
N
|
B:GLY358
|
5.0
|
41.2
|
1.0
|
|
Iron binding site 3 out
of 6 in 7q6r
Go back to
Iron Binding Sites List in 7q6r
Iron binding site 3 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe501
b:38.3
occ:1.00
|
FE
|
C:HEM501
|
0.0
|
38.3
|
1.0
|
ND
|
C:HEM501
|
1.9
|
38.7
|
1.0
|
NA
|
C:HEM501
|
2.0
|
38.3
|
1.0
|
NB
|
C:HEM501
|
2.1
|
40.4
|
1.0
|
NC
|
C:HEM501
|
2.1
|
40.6
|
1.0
|
SG
|
C:CYS356
|
2.3
|
42.7
|
1.0
|
C1D
|
C:HEM501
|
2.9
|
37.9
|
1.0
|
C4D
|
C:HEM501
|
2.9
|
40.5
|
1.0
|
C1A
|
C:HEM501
|
3.0
|
35.2
|
1.0
|
C4B
|
C:HEM501
|
3.0
|
41.7
|
1.0
|
C4C
|
C:HEM501
|
3.0
|
37.7
|
1.0
|
C4A
|
C:HEM501
|
3.1
|
39.1
|
1.0
|
C1B
|
C:HEM501
|
3.1
|
38.4
|
1.0
|
C1C
|
C:HEM501
|
3.1
|
38.7
|
1.0
|
CHA
|
C:HEM501
|
3.3
|
38.8
|
1.0
|
CHD
|
C:HEM501
|
3.4
|
37.7
|
1.0
|
CB
|
C:CYS356
|
3.4
|
40.9
|
1.0
|
CHC
|
C:HEM501
|
3.4
|
39.3
|
1.0
|
CHB
|
C:HEM501
|
3.4
|
39.9
|
1.0
|
C23
|
C:DEB502
|
3.9
|
37.3
|
1.0
|
CA
|
C:CYS356
|
4.1
|
41.4
|
1.0
|
C2A
|
C:HEM501
|
4.2
|
34.2
|
1.0
|
C2D
|
C:HEM501
|
4.2
|
39.7
|
1.0
|
C3D
|
C:HEM501
|
4.2
|
41.2
|
1.0
|
C3A
|
C:HEM501
|
4.2
|
32.8
|
1.0
|
C3C
|
C:HEM501
|
4.3
|
39.4
|
1.0
|
C3B
|
C:HEM501
|
4.3
|
42.2
|
1.0
|
C2B
|
C:HEM501
|
4.3
|
41.9
|
1.0
|
C2C
|
C:HEM501
|
4.3
|
37.7
|
1.0
|
CG2
|
C:THR248
|
4.5
|
37.7
|
1.0
|
C8
|
C:DEB502
|
4.6
|
38.7
|
1.0
|
C
|
C:CYS356
|
4.9
|
40.7
|
1.0
|
|
Iron binding site 4 out
of 6 in 7q6r
Go back to
Iron Binding Sites List in 7q6r
Iron binding site 4 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:39.8
occ:1.00
|
FE
|
D:HEM501
|
0.0
|
39.8
|
1.0
|
ND
|
D:HEM501
|
1.9
|
31.6
|
1.0
|
NA
|
D:HEM501
|
2.0
|
33.9
|
1.0
|
NB
|
D:HEM501
|
2.0
|
30.1
|
1.0
|
NC
|
D:HEM501
|
2.0
|
33.3
|
1.0
|
SG
|
D:CYS356
|
2.3
|
47.4
|
1.0
|
C1D
|
D:HEM501
|
2.9
|
37.6
|
1.0
|
C4D
|
D:HEM501
|
2.9
|
34.4
|
1.0
|
C4B
|
D:HEM501
|
3.0
|
39.8
|
1.0
|
C1B
|
D:HEM501
|
3.0
|
36.4
|
1.0
|
C4C
|
D:HEM501
|
3.0
|
35.9
|
1.0
|
C1A
|
D:HEM501
|
3.0
|
31.7
|
1.0
|
C1C
|
D:HEM501
|
3.1
|
37.1
|
1.0
|
C4A
|
D:HEM501
|
3.1
|
35.2
|
1.0
|
CHD
|
D:HEM501
|
3.4
|
38.3
|
1.0
|
CHA
|
D:HEM501
|
3.4
|
32.3
|
1.0
|
CHC
|
D:HEM501
|
3.4
|
38.5
|
1.0
|
CB
|
D:CYS356
|
3.4
|
47.3
|
1.0
|
CHB
|
D:HEM501
|
3.4
|
38.4
|
1.0
|
C23
|
D:DEB502
|
3.8
|
47.2
|
1.0
|
CA
|
D:CYS356
|
4.1
|
48.3
|
1.0
|
C2D
|
D:HEM501
|
4.1
|
35.4
|
1.0
|
C3D
|
D:HEM501
|
4.1
|
38.1
|
1.0
|
C3C
|
D:HEM501
|
4.2
|
39.9
|
1.0
|
C3B
|
D:HEM501
|
4.2
|
36.1
|
1.0
|
C2B
|
D:HEM501
|
4.2
|
36.5
|
1.0
|
C3A
|
D:HEM501
|
4.2
|
36.6
|
1.0
|
C2C
|
D:HEM501
|
4.2
|
38.8
|
1.0
|
C2A
|
D:HEM501
|
4.2
|
37.0
|
1.0
|
CG2
|
D:THR248
|
4.5
|
48.1
|
1.0
|
C8
|
D:DEB502
|
4.6
|
50.2
|
1.0
|
C
|
D:CYS356
|
4.8
|
49.7
|
1.0
|
N
|
D:GLY358
|
4.9
|
44.0
|
1.0
|
N
|
D:ILE357
|
5.0
|
47.0
|
1.0
|
|
Iron binding site 5 out
of 6 in 7q6r
Go back to
Iron Binding Sites List in 7q6r
Iron binding site 5 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:45.6
occ:1.00
|
FE
|
E:HEM501
|
0.0
|
45.6
|
1.0
|
ND
|
E:HEM501
|
1.9
|
48.1
|
1.0
|
NA
|
E:HEM501
|
2.0
|
43.6
|
1.0
|
NC
|
E:HEM501
|
2.1
|
41.6
|
1.0
|
NB
|
E:HEM501
|
2.1
|
41.3
|
1.0
|
SG
|
E:CYS356
|
2.4
|
47.3
|
1.0
|
C4D
|
E:HEM501
|
2.9
|
45.0
|
1.0
|
C1D
|
E:HEM501
|
3.0
|
45.0
|
1.0
|
C1A
|
E:HEM501
|
3.0
|
48.5
|
1.0
|
C4B
|
E:HEM501
|
3.0
|
41.9
|
1.0
|
C4C
|
E:HEM501
|
3.1
|
44.1
|
1.0
|
C1C
|
E:HEM501
|
3.1
|
47.4
|
1.0
|
C4A
|
E:HEM501
|
3.1
|
46.4
|
1.0
|
C1B
|
E:HEM501
|
3.1
|
44.0
|
1.0
|
CB
|
E:CYS356
|
3.2
|
53.0
|
1.0
|
CHA
|
E:HEM501
|
3.3
|
43.6
|
1.0
|
CHC
|
E:HEM501
|
3.4
|
44.4
|
1.0
|
CHD
|
E:HEM501
|
3.4
|
45.2
|
1.0
|
CHB
|
E:HEM501
|
3.5
|
48.0
|
1.0
|
CA
|
E:CYS356
|
4.0
|
51.5
|
1.0
|
C23
|
E:DEB502
|
4.1
|
47.0
|
1.0
|
C3D
|
E:HEM501
|
4.2
|
50.0
|
1.0
|
C2D
|
E:HEM501
|
4.2
|
48.4
|
1.0
|
C2A
|
E:HEM501
|
4.2
|
57.8
|
1.0
|
C3A
|
E:HEM501
|
4.2
|
48.2
|
1.0
|
C3C
|
E:HEM501
|
4.3
|
38.8
|
1.0
|
C2C
|
E:HEM501
|
4.3
|
42.1
|
1.0
|
C3B
|
E:HEM501
|
4.3
|
46.0
|
1.0
|
C2B
|
E:HEM501
|
4.3
|
46.7
|
1.0
|
CG2
|
E:THR248
|
4.4
|
48.7
|
1.0
|
C8
|
E:DEB502
|
4.7
|
50.7
|
1.0
|
C
|
E:CYS356
|
4.7
|
52.1
|
1.0
|
N
|
E:GLY358
|
4.9
|
50.4
|
1.0
|
N
|
E:ILE357
|
5.0
|
50.4
|
1.0
|
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Iron binding site 6 out
of 6 in 7q6r
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Iron Binding Sites List in 7q6r
Iron binding site 6 out
of 6 in the Olep Mutant E89Y in Complex with 6DEB
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Olep Mutant E89Y in Complex with 6DEB within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe501
b:60.0
occ:1.00
|
FE
|
F:HEM501
|
0.0
|
60.0
|
1.0
|
ND
|
F:HEM501
|
1.9
|
64.5
|
1.0
|
NA
|
F:HEM501
|
2.0
|
67.8
|
1.0
|
NC
|
F:HEM501
|
2.1
|
62.1
|
1.0
|
NB
|
F:HEM501
|
2.1
|
60.1
|
1.0
|
SG
|
F:CYS356
|
2.3
|
65.0
|
1.0
|
C4D
|
F:HEM501
|
2.9
|
63.1
|
1.0
|
C1D
|
F:HEM501
|
2.9
|
55.1
|
1.0
|
C1A
|
F:HEM501
|
3.0
|
61.4
|
1.0
|
C4A
|
F:HEM501
|
3.1
|
62.5
|
1.0
|
C4C
|
F:HEM501
|
3.1
|
62.8
|
1.0
|
C4B
|
F:HEM501
|
3.1
|
65.3
|
1.0
|
C1B
|
F:HEM501
|
3.1
|
58.5
|
1.0
|
C1C
|
F:HEM501
|
3.2
|
63.2
|
1.0
|
CB
|
F:CYS356
|
3.3
|
64.5
|
1.0
|
CHA
|
F:HEM501
|
3.3
|
57.9
|
1.0
|
CHD
|
F:HEM501
|
3.4
|
57.8
|
1.0
|
CHB
|
F:HEM501
|
3.5
|
63.1
|
1.0
|
CHC
|
F:HEM501
|
3.5
|
61.6
|
1.0
|
C23
|
F:DEB502
|
4.1
|
64.8
|
1.0
|
CA
|
F:CYS356
|
4.1
|
62.3
|
1.0
|
C3D
|
F:HEM501
|
4.2
|
56.8
|
1.0
|
C2D
|
F:HEM501
|
4.2
|
60.4
|
1.0
|
C2A
|
F:HEM501
|
4.2
|
60.7
|
1.0
|
C3A
|
F:HEM501
|
4.2
|
61.0
|
1.0
|
C3C
|
F:HEM501
|
4.3
|
59.9
|
1.0
|
C2B
|
F:HEM501
|
4.3
|
62.0
|
1.0
|
C3B
|
F:HEM501
|
4.3
|
71.6
|
1.0
|
C2C
|
F:HEM501
|
4.3
|
61.5
|
1.0
|
C8
|
F:DEB502
|
4.7
|
62.2
|
1.0
|
CG2
|
F:THR248
|
4.7
|
55.4
|
1.0
|
C
|
F:CYS356
|
4.9
|
60.5
|
1.0
|
N
|
F:GLY358
|
5.0
|
68.7
|
1.0
|
|
Reference:
L.C.Montemiglio,
E.Gugole,
I.Freda,
C.Exertier,
L.D'auria,
C.G.Chen,
A.N.Nardi,
G.Cerutti,
G.Parisi,
M.D'abramo,
C.Savino,
B.Vallone.
Point Mutations at A Key Site Alter the Cytochrome P450 Olep Structural Dynamics. Biomolecules V. 12 2021.
ISSN: ESSN 2218-273X
PubMed: 35053203
DOI: 10.3390/BIOM12010055
Page generated: Thu Aug 8 18:00:52 2024
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