Iron in PDB 4p1c: Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Protein crystallography data
The structure of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex, PDB code: 4p1c
was solved by
J.F.Acheson,
B.G.Fox,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.69 /
2.40
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
95.227,
106.353,
213.418,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
15.3 /
21.5
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
(pdb code 4p1c). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex, PDB code: 4p1c:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 4p1c
Go back to
Iron Binding Sites List in 4p1c
Iron binding site 1 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe501
b:19.2
occ:1.00
|
OE1
|
A:GLU104
|
2.1
|
18.2
|
1.0
|
O4
|
A:PEG503
|
2.1
|
35.0
|
1.0
|
ND1
|
A:HIS137
|
2.2
|
16.1
|
1.0
|
OE1
|
A:GLU134
|
2.2
|
18.9
|
1.0
|
O
|
A:HOH705
|
2.4
|
19.9
|
1.0
|
C4
|
A:PEG503
|
2.8
|
29.5
|
1.0
|
FE
|
A:FE502
|
2.9
|
25.5
|
1.0
|
CD
|
A:GLU104
|
3.0
|
21.3
|
1.0
|
CE1
|
A:HIS137
|
3.0
|
15.0
|
1.0
|
CD
|
A:GLU134
|
3.1
|
19.0
|
1.0
|
OE2
|
A:GLU104
|
3.2
|
23.3
|
1.0
|
OE2
|
A:GLU134
|
3.2
|
21.4
|
1.0
|
CG
|
A:HIS137
|
3.3
|
13.0
|
1.0
|
CB
|
A:HIS137
|
3.7
|
12.4
|
1.0
|
O
|
A:HOH769
|
3.8
|
26.4
|
1.0
|
OE1
|
A:GLU231
|
3.9
|
25.9
|
1.0
|
C3
|
A:PEG503
|
4.0
|
29.6
|
1.0
|
OE2
|
A:GLU197
|
4.2
|
30.8
|
1.0
|
NE2
|
A:HIS137
|
4.2
|
10.3
|
1.0
|
O2
|
A:PEG503
|
4.3
|
40.8
|
1.0
|
CD2
|
A:HIS137
|
4.3
|
9.7
|
1.0
|
CG
|
A:GLU104
|
4.4
|
15.9
|
1.0
|
CG
|
A:GLU134
|
4.5
|
14.1
|
1.0
|
NE2
|
A:HIS234
|
4.6
|
19.1
|
1.0
|
CG2
|
A:ILE227
|
4.7
|
17.0
|
1.0
|
CD
|
A:GLU231
|
4.8
|
22.5
|
1.0
|
CB
|
A:GLU104
|
4.8
|
13.3
|
1.0
|
CA
|
A:GLU134
|
4.9
|
12.4
|
1.0
|
|
Iron binding site 2 out
of 8 in 4p1c
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Iron Binding Sites List in 4p1c
Iron binding site 2 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe502
b:25.5
occ:1.00
|
OE2
|
A:GLU197
|
1.7
|
30.8
|
1.0
|
NE2
|
A:HIS234
|
2.3
|
19.1
|
1.0
|
OE1
|
A:GLU231
|
2.5
|
25.9
|
1.0
|
OE2
|
A:GLU134
|
2.5
|
21.4
|
1.0
|
O4
|
A:PEG503
|
2.5
|
35.0
|
1.0
|
OE2
|
A:GLU231
|
2.8
|
22.9
|
1.0
|
FE
|
A:FE501
|
2.9
|
19.2
|
1.0
|
CD
|
A:GLU231
|
3.0
|
22.5
|
1.0
|
CD
|
A:GLU197
|
3.0
|
26.1
|
1.0
|
CE1
|
A:HIS234
|
3.3
|
15.2
|
1.0
|
CD2
|
A:HIS234
|
3.3
|
15.0
|
1.0
|
O
|
A:HOH769
|
3.3
|
26.4
|
1.0
|
C4
|
A:PEG503
|
3.4
|
29.5
|
1.0
|
CD
|
A:GLU134
|
3.4
|
19.0
|
1.0
|
OE1
|
A:GLU134
|
3.6
|
18.9
|
1.0
|
OE1
|
A:GLU197
|
3.7
|
21.3
|
1.0
|
O
|
A:HOH705
|
3.9
|
19.9
|
1.0
|
CG
|
A:GLU197
|
4.1
|
18.4
|
1.0
|
CE1
|
A:HIS137
|
4.1
|
15.0
|
1.0
|
ND1
|
A:HIS137
|
4.2
|
16.1
|
1.0
|
O
|
A:HOH616
|
4.2
|
15.3
|
1.0
|
ND1
|
A:HIS234
|
4.4
|
13.2
|
1.0
|
CG
|
A:HIS234
|
4.4
|
18.4
|
1.0
|
CG
|
A:GLU231
|
4.5
|
19.2
|
1.0
|
C3
|
A:PEG503
|
4.6
|
29.6
|
1.0
|
OE1
|
A:GLU104
|
4.7
|
18.2
|
1.0
|
CG
|
A:GLU134
|
4.7
|
14.1
|
1.0
|
O
|
A:HOH771
|
4.8
|
19.3
|
1.0
|
CB
|
A:GLU197
|
4.8
|
14.9
|
1.0
|
|
Iron binding site 3 out
of 8 in 4p1c
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Iron Binding Sites List in 4p1c
Iron binding site 3 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:18.1
occ:1.00
|
OE1
|
D:GLU104
|
2.1
|
18.8
|
1.0
|
ND1
|
D:HIS137
|
2.2
|
13.0
|
1.0
|
OE1
|
D:GLU134
|
2.3
|
17.9
|
1.0
|
O1
|
D:PEG503
|
2.4
|
28.7
|
0.8
|
O
|
D:HOH749
|
2.5
|
21.1
|
1.0
|
CD
|
D:GLU104
|
3.0
|
20.4
|
1.0
|
FE
|
D:FE502
|
3.1
|
24.6
|
1.0
|
C1
|
D:PEG503
|
3.1
|
20.5
|
0.8
|
OE2
|
D:GLU104
|
3.1
|
22.2
|
1.0
|
CE1
|
D:HIS137
|
3.1
|
13.1
|
1.0
|
CD
|
D:GLU134
|
3.1
|
14.2
|
1.0
|
OE2
|
D:GLU134
|
3.2
|
18.4
|
1.0
|
CG
|
D:HIS137
|
3.3
|
12.0
|
1.0
|
O
|
D:HOH753
|
3.6
|
27.0
|
1.0
|
CB
|
D:HIS137
|
3.6
|
11.2
|
1.0
|
OE1
|
D:GLU231
|
3.9
|
23.9
|
1.0
|
C2
|
D:PEG503
|
4.2
|
21.1
|
0.8
|
NE2
|
D:HIS137
|
4.3
|
12.2
|
1.0
|
CD2
|
D:HIS137
|
4.4
|
10.4
|
1.0
|
CG
|
D:GLU104
|
4.4
|
12.9
|
1.0
|
OE2
|
D:GLU197
|
4.5
|
22.9
|
1.0
|
O2
|
D:PEG503
|
4.6
|
38.3
|
0.8
|
NE2
|
D:HIS234
|
4.6
|
15.0
|
1.0
|
C3
|
D:PEG503
|
4.6
|
22.0
|
0.8
|
CG
|
D:GLU134
|
4.6
|
11.9
|
1.0
|
CG2
|
D:ILE227
|
4.7
|
16.9
|
1.0
|
CD
|
D:GLU231
|
4.7
|
17.9
|
1.0
|
OE2
|
D:GLU231
|
4.8
|
18.1
|
1.0
|
CB
|
D:GLU104
|
4.9
|
12.8
|
1.0
|
CA
|
D:GLU134
|
4.9
|
9.5
|
1.0
|
CE1
|
D:HIS234
|
4.9
|
12.3
|
1.0
|
|
Iron binding site 4 out
of 8 in 4p1c
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Iron Binding Sites List in 4p1c
Iron binding site 4 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe502
b:24.6
occ:1.00
|
OE2
|
D:GLU197
|
1.9
|
22.9
|
1.0
|
NE2
|
D:HIS234
|
2.1
|
15.0
|
1.0
|
OE2
|
D:GLU231
|
2.3
|
18.1
|
1.0
|
O
|
D:HOH753
|
2.3
|
27.0
|
1.0
|
OE2
|
D:GLU134
|
2.6
|
18.4
|
1.0
|
OE1
|
D:GLU231
|
2.7
|
23.9
|
1.0
|
CD
|
D:GLU231
|
2.9
|
17.9
|
1.0
|
FE
|
D:FE501
|
3.1
|
18.1
|
1.0
|
CD2
|
D:HIS234
|
3.1
|
17.1
|
1.0
|
O1
|
D:PEG503
|
3.1
|
28.7
|
0.8
|
CE1
|
D:HIS234
|
3.1
|
12.3
|
1.0
|
CD
|
D:GLU197
|
3.2
|
22.2
|
1.0
|
C1
|
D:PEG503
|
3.5
|
20.5
|
0.8
|
CD
|
D:GLU134
|
3.6
|
14.2
|
1.0
|
OE1
|
D:GLU134
|
3.8
|
17.9
|
1.0
|
OE1
|
D:GLU197
|
4.0
|
28.1
|
1.0
|
CG
|
D:GLU197
|
4.1
|
19.1
|
1.0
|
ND1
|
D:HIS234
|
4.2
|
10.3
|
1.0
|
CG
|
D:HIS234
|
4.2
|
14.4
|
1.0
|
CE1
|
D:HIS137
|
4.3
|
13.1
|
1.0
|
ND1
|
D:HIS137
|
4.3
|
13.0
|
1.0
|
O
|
D:HOH681
|
4.3
|
15.9
|
1.0
|
O
|
D:HOH752
|
4.3
|
20.4
|
1.0
|
O
|
D:HOH749
|
4.4
|
21.1
|
1.0
|
CG
|
D:GLU231
|
4.4
|
14.5
|
1.0
|
CB
|
D:GLU197
|
4.7
|
12.7
|
1.0
|
OE1
|
D:GLU104
|
4.9
|
18.8
|
1.0
|
CG
|
D:GLU134
|
5.0
|
11.9
|
1.0
|
C2
|
D:PEG503
|
5.0
|
21.1
|
0.8
|
|
Iron binding site 5 out
of 8 in 4p1c
Go back to
Iron Binding Sites List in 4p1c
Iron binding site 5 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe201
b:11.3
occ:1.00
|
FE1
|
H:FES201
|
0.0
|
11.3
|
1.0
|
S1
|
H:FES201
|
2.2
|
11.7
|
1.0
|
S2
|
H:FES201
|
2.2
|
10.9
|
1.0
|
SG
|
H:CYS64
|
2.3
|
8.6
|
1.0
|
SG
|
H:CYS45
|
2.3
|
13.2
|
1.0
|
FE2
|
H:FES201
|
2.8
|
12.7
|
1.0
|
CB
|
H:CYS45
|
3.0
|
11.4
|
1.0
|
CB
|
H:CYS64
|
3.1
|
9.6
|
1.0
|
CB
|
H:HIS47
|
4.1
|
11.3
|
1.0
|
CB
|
H:ALA66
|
4.4
|
10.6
|
1.0
|
CA
|
H:CYS45
|
4.5
|
16.8
|
1.0
|
ND1
|
H:HIS67
|
4.5
|
11.2
|
1.0
|
ND1
|
H:HIS47
|
4.5
|
14.1
|
1.0
|
CA
|
H:CYS64
|
4.6
|
10.6
|
1.0
|
N
|
H:HIS67
|
4.6
|
6.8
|
1.0
|
O
|
H:GLN48
|
4.7
|
21.4
|
1.0
|
N
|
H:GLN48
|
4.7
|
13.9
|
1.0
|
CG
|
H:HIS47
|
4.8
|
18.6
|
1.0
|
CB
|
H:TRP69
|
4.8
|
8.0
|
1.0
|
CB
|
H:ILE50
|
4.8
|
15.8
|
1.0
|
N
|
H:ALA66
|
5.0
|
6.9
|
1.0
|
|
Iron binding site 6 out
of 8 in 4p1c
Go back to
Iron Binding Sites List in 4p1c
Iron binding site 6 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe201
b:12.7
occ:1.00
|
FE2
|
H:FES201
|
0.0
|
12.7
|
1.0
|
ND1
|
H:HIS67
|
2.0
|
11.2
|
1.0
|
ND1
|
H:HIS47
|
2.2
|
14.1
|
1.0
|
S2
|
H:FES201
|
2.2
|
10.9
|
1.0
|
S1
|
H:FES201
|
2.2
|
11.7
|
1.0
|
FE1
|
H:FES201
|
2.8
|
11.3
|
1.0
|
CE1
|
H:HIS67
|
2.9
|
12.2
|
1.0
|
CG
|
H:HIS67
|
3.1
|
8.4
|
1.0
|
CG
|
H:HIS47
|
3.1
|
18.6
|
1.0
|
CE1
|
H:HIS47
|
3.2
|
11.2
|
1.0
|
CB
|
H:HIS47
|
3.4
|
11.3
|
1.0
|
CB
|
H:HIS67
|
3.5
|
8.3
|
1.0
|
N
|
H:HIS67
|
3.9
|
6.8
|
1.0
|
NE2
|
H:HIS67
|
4.0
|
13.6
|
1.0
|
CB
|
H:ALA66
|
4.1
|
10.6
|
1.0
|
CD2
|
H:HIS67
|
4.2
|
13.1
|
1.0
|
CA
|
H:HIS67
|
4.3
|
9.5
|
1.0
|
NE2
|
H:HIS47
|
4.3
|
13.5
|
1.0
|
CD2
|
H:HIS47
|
4.3
|
16.3
|
1.0
|
N
|
H:GLN48
|
4.3
|
13.9
|
1.0
|
SG
|
H:CYS45
|
4.4
|
13.2
|
1.0
|
SG
|
H:CYS64
|
4.6
|
8.6
|
1.0
|
C
|
H:ALA66
|
4.7
|
9.2
|
1.0
|
CA
|
H:HIS47
|
4.7
|
13.4
|
1.0
|
CB
|
H:GLN48
|
4.9
|
13.8
|
1.0
|
C
|
H:HIS47
|
4.9
|
14.4
|
1.0
|
C
|
H:HIS67
|
5.0
|
11.6
|
1.0
|
CA
|
H:ALA66
|
5.0
|
11.7
|
1.0
|
OE1
|
H:GLN48
|
5.0
|
29.4
|
1.0
|
|
Iron binding site 7 out
of 8 in 4p1c
Go back to
Iron Binding Sites List in 4p1c
Iron binding site 7 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Fe201
b:11.3
occ:1.00
|
FE1
|
I:FES201
|
0.0
|
11.3
|
1.0
|
ND1
|
I:HIS47
|
2.1
|
18.5
|
1.0
|
ND1
|
I:HIS67
|
2.1
|
15.9
|
1.0
|
S1
|
I:FES201
|
2.2
|
11.9
|
1.0
|
S2
|
I:FES201
|
2.2
|
9.2
|
1.0
|
FE2
|
I:FES201
|
2.9
|
13.0
|
1.0
|
CE1
|
I:HIS47
|
3.0
|
15.7
|
1.0
|
CG
|
I:HIS47
|
3.1
|
16.9
|
1.0
|
CE1
|
I:HIS67
|
3.1
|
13.8
|
1.0
|
CG
|
I:HIS67
|
3.1
|
15.5
|
1.0
|
CB
|
I:HIS47
|
3.4
|
12.4
|
1.0
|
CB
|
I:HIS67
|
3.4
|
8.5
|
1.0
|
N
|
I:HIS67
|
3.9
|
9.0
|
1.0
|
NE2
|
I:HIS47
|
4.1
|
21.0
|
1.0
|
CD2
|
I:HIS47
|
4.1
|
14.8
|
1.0
|
CB
|
I:ALA66
|
4.2
|
8.9
|
1.0
|
CA
|
I:HIS67
|
4.2
|
13.0
|
1.0
|
NE2
|
I:HIS67
|
4.2
|
14.9
|
1.0
|
CD2
|
I:HIS67
|
4.2
|
16.0
|
1.0
|
N
|
I:GLN48
|
4.3
|
16.1
|
1.0
|
SG
|
I:CYS45
|
4.5
|
14.9
|
1.0
|
OE1
|
I:GLN48
|
4.5
|
30.2
|
1.0
|
SG
|
I:CYS64
|
4.6
|
8.3
|
1.0
|
CA
|
I:HIS47
|
4.7
|
14.2
|
1.0
|
C
|
I:ALA66
|
4.7
|
13.6
|
1.0
|
CB
|
I:GLN48
|
4.8
|
15.0
|
1.0
|
C
|
I:HIS47
|
4.8
|
14.5
|
1.0
|
C
|
I:HIS67
|
4.9
|
13.2
|
1.0
|
CD1
|
I:TRP69
|
4.9
|
12.5
|
1.0
|
NE1
|
I:TRP69
|
4.9
|
10.4
|
1.0
|
|
Iron binding site 8 out
of 8 in 4p1c
Go back to
Iron Binding Sites List in 4p1c
Iron binding site 8 out
of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Fe201
b:13.0
occ:1.00
|
FE2
|
I:FES201
|
0.0
|
13.0
|
1.0
|
S1
|
I:FES201
|
2.2
|
11.9
|
1.0
|
S2
|
I:FES201
|
2.2
|
9.2
|
1.0
|
SG
|
I:CYS64
|
2.2
|
8.3
|
1.0
|
SG
|
I:CYS45
|
2.3
|
14.9
|
1.0
|
FE1
|
I:FES201
|
2.9
|
11.3
|
1.0
|
CB
|
I:CYS45
|
3.1
|
11.4
|
1.0
|
CB
|
I:CYS64
|
3.2
|
5.3
|
1.0
|
CB
|
I:HIS47
|
4.1
|
12.4
|
1.0
|
CB
|
I:ALA66
|
4.3
|
8.9
|
1.0
|
ND1
|
I:HIS47
|
4.5
|
18.5
|
1.0
|
CA
|
I:CYS45
|
4.6
|
14.1
|
1.0
|
N
|
I:HIS67
|
4.6
|
9.0
|
1.0
|
CA
|
I:CYS64
|
4.6
|
6.3
|
1.0
|
ND1
|
I:HIS67
|
4.6
|
15.9
|
1.0
|
O
|
I:GLN48
|
4.6
|
19.7
|
1.0
|
N
|
I:GLN48
|
4.7
|
16.1
|
1.0
|
CB
|
I:ILE50
|
4.7
|
15.6
|
1.0
|
CG
|
I:HIS47
|
4.8
|
16.9
|
1.0
|
N
|
I:HIS47
|
4.9
|
13.7
|
1.0
|
N
|
I:ALA66
|
4.9
|
8.0
|
1.0
|
CB
|
I:TRP69
|
5.0
|
10.2
|
1.0
|
|
Reference:
J.F.Acheson,
L.J.Bailey,
N.L.Elsen,
B.G.Fox.
Structural Basis For Biomolecular Recognition in Overlapping Binding Sites in A Diiron Enzyme System. Nat Commun V. 5 5009 2014.
ISSN: ESSN 2041-1723
PubMed: 25248368
DOI: 10.1038/NCOMMS6009
Page generated: Mon Aug 5 08:21:47 2024
|