Fluorine in PDB 4cqj: Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
Enzymatic activity of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
All present enzymatic activity of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography:
2.5.1.63;
Protein crystallography data
The structure of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography, PDB code: 4cqj
was solved by
S.A.Mcmahon,
S.Thompson,
D.O'hagan,
J.H.Naismith,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
76.62 /
2.44
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
110.490,
115.050,
74.970,
90.00,
111.63,
90.00
|
R / Rfree (%)
|
17.552 /
22.211
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
(pdb code 4cqj). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography, PDB code: 4cqj:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 4cqj
Go back to
Fluorine Binding Sites List in 4cqj
Fluorine binding site 1 out
of 3 in the Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1299
b:61.0
occ:1.00
|
F5'
|
A:EFA1299
|
0.0
|
61.0
|
1.0
|
C5'
|
A:EFA1299
|
1.2
|
55.8
|
1.0
|
C4'
|
A:EFA1299
|
2.2
|
55.1
|
1.0
|
N
|
B:SER158
|
3.1
|
58.5
|
1.0
|
C3'
|
A:EFA1299
|
3.2
|
51.6
|
1.0
|
OG
|
B:SER158
|
3.2
|
61.8
|
1.0
|
CB
|
B:SER158
|
3.2
|
61.1
|
1.0
|
O4'
|
A:EFA1299
|
3.3
|
50.0
|
1.0
|
O3'
|
A:EFA1299
|
3.4
|
51.1
|
1.0
|
N
|
B:TYR157
|
3.6
|
48.7
|
1.0
|
CA
|
B:PHE156
|
3.6
|
46.6
|
1.0
|
C
|
B:PHE156
|
3.6
|
45.3
|
1.0
|
CD1
|
B:PHE156
|
3.6
|
55.5
|
1.0
|
O
|
B:THR155
|
3.7
|
49.6
|
1.0
|
CA
|
B:SER158
|
3.8
|
60.5
|
1.0
|
CB
|
B:TYR77
|
4.1
|
56.7
|
1.0
|
C
|
B:TYR157
|
4.2
|
53.6
|
1.0
|
OG1
|
B:THR80
|
4.2
|
58.9
|
1.0
|
CB
|
B:THR80
|
4.2
|
58.3
|
1.0
|
O
|
B:PHE156
|
4.3
|
43.7
|
1.0
|
CE1
|
B:PHE156
|
4.3
|
60.8
|
1.0
|
CA
|
B:TYR157
|
4.3
|
51.9
|
1.0
|
C1'
|
A:EFA1299
|
4.4
|
48.6
|
1.0
|
C
|
B:THR155
|
4.4
|
53.2
|
1.0
|
N
|
B:PHE156
|
4.4
|
50.2
|
1.0
|
C2'
|
A:EFA1299
|
4.5
|
49.2
|
1.0
|
CG
|
B:PHE156
|
4.6
|
52.4
|
1.0
|
CG2
|
B:THR80
|
4.6
|
56.8
|
1.0
|
O
|
B:TYR77
|
4.7
|
52.8
|
1.0
|
CB
|
B:PHE156
|
4.7
|
48.7
|
1.0
|
CD2
|
B:LEU17
|
4.7
|
52.2
|
1.0
|
CB
|
B:TYR157
|
4.9
|
51.0
|
1.0
|
C
|
B:SER158
|
4.9
|
57.6
|
1.0
|
N
|
B:ARG159
|
4.9
|
55.0
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 4cqj
Go back to
Fluorine Binding Sites List in 4cqj
Fluorine binding site 2 out
of 3 in the Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1299
b:63.8
occ:1.00
|
F5'
|
B:EFA1299
|
0.0
|
63.8
|
1.0
|
C5'
|
B:EFA1299
|
1.1
|
55.0
|
1.0
|
C4'
|
B:EFA1299
|
2.1
|
54.1
|
1.0
|
O4'
|
B:EFA1299
|
3.0
|
47.6
|
1.0
|
N
|
C:SER158
|
3.2
|
54.9
|
1.0
|
C3'
|
B:EFA1299
|
3.2
|
51.4
|
1.0
|
OG
|
C:SER158
|
3.4
|
58.3
|
1.0
|
CB
|
C:SER158
|
3.4
|
59.4
|
1.0
|
O3'
|
B:EFA1299
|
3.5
|
51.8
|
1.0
|
CA
|
C:PHE156
|
3.6
|
48.8
|
1.0
|
N
|
C:TYR157
|
3.6
|
49.8
|
1.0
|
O
|
C:THR155
|
3.6
|
58.9
|
1.0
|
C
|
C:PHE156
|
3.7
|
44.8
|
1.0
|
CD1
|
C:PHE156
|
3.7
|
48.7
|
1.0
|
CA
|
C:SER158
|
3.9
|
60.4
|
1.0
|
CB
|
C:TYR77
|
4.0
|
45.8
|
1.0
|
OG1
|
C:THR80
|
4.1
|
54.8
|
1.0
|
CB
|
C:THR80
|
4.1
|
52.1
|
1.0
|
C1'
|
B:EFA1299
|
4.1
|
47.2
|
1.0
|
C
|
C:TYR157
|
4.2
|
53.4
|
1.0
|
C
|
C:THR155
|
4.2
|
53.8
|
1.0
|
N
|
C:PHE156
|
4.3
|
50.8
|
1.0
|
CA
|
C:TYR157
|
4.3
|
54.9
|
1.0
|
C2'
|
B:EFA1299
|
4.3
|
46.5
|
1.0
|
O
|
C:PHE156
|
4.4
|
44.0
|
1.0
|
CE1
|
C:PHE156
|
4.4
|
51.9
|
1.0
|
CG2
|
C:THR80
|
4.4
|
49.7
|
1.0
|
O
|
C:TYR77
|
4.5
|
46.4
|
1.0
|
CG
|
C:PHE156
|
4.6
|
49.0
|
1.0
|
CB
|
C:PHE156
|
4.6
|
47.2
|
1.0
|
CD2
|
C:LEU17
|
4.8
|
58.5
|
1.0
|
CB
|
C:TYR157
|
4.8
|
51.8
|
1.0
|
O2'
|
B:EFA1299
|
5.0
|
51.9
|
1.0
|
CG
|
C:TYR77
|
5.0
|
48.2
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 4cqj
Go back to
Fluorine Binding Sites List in 4cqj
Fluorine binding site 3 out
of 3 in the Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Fluorinase Substrate Flexibility Enables Last Step Aqueous and Ambient 18F Fluorination of A Rgd Peptide For Positron Emission Tomography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1299
b:73.1
occ:1.00
|
F5'
|
C:EFA1299
|
0.0
|
73.1
|
1.0
|
C5'
|
C:EFA1299
|
1.4
|
63.8
|
1.0
|
C4'
|
C:EFA1299
|
2.3
|
62.5
|
1.0
|
N
|
A:SER158
|
3.0
|
57.2
|
1.0
|
O4'
|
C:EFA1299
|
3.2
|
57.1
|
1.0
|
N
|
A:TYR157
|
3.3
|
50.1
|
1.0
|
CB
|
A:SER158
|
3.3
|
55.1
|
1.0
|
CA
|
A:PHE156
|
3.3
|
47.9
|
1.0
|
C
|
A:PHE156
|
3.3
|
49.4
|
1.0
|
OG
|
A:SER158
|
3.4
|
58.8
|
1.0
|
C3'
|
C:EFA1299
|
3.4
|
61.4
|
1.0
|
CD1
|
A:PHE156
|
3.5
|
51.2
|
1.0
|
O
|
A:THR155
|
3.6
|
55.6
|
1.0
|
O3'
|
C:EFA1299
|
3.7
|
62.4
|
1.0
|
CA
|
A:SER158
|
3.7
|
55.2
|
1.0
|
C
|
A:TYR157
|
3.9
|
55.4
|
1.0
|
OG1
|
A:THR80
|
4.0
|
57.3
|
1.0
|
O
|
A:PHE156
|
4.0
|
46.2
|
1.0
|
CA
|
A:TYR157
|
4.1
|
52.9
|
1.0
|
N
|
A:PHE156
|
4.1
|
53.9
|
1.0
|
CB
|
A:THR80
|
4.1
|
58.3
|
1.0
|
CB
|
A:TYR77
|
4.1
|
56.0
|
1.0
|
C
|
A:THR155
|
4.2
|
58.9
|
1.0
|
CE1
|
A:PHE156
|
4.2
|
53.5
|
1.0
|
CG
|
A:PHE156
|
4.3
|
46.3
|
1.0
|
CB
|
A:PHE156
|
4.4
|
45.4
|
1.0
|
C1'
|
C:EFA1299
|
4.4
|
59.7
|
1.0
|
CG2
|
A:THR80
|
4.6
|
55.5
|
1.0
|
C2'
|
C:EFA1299
|
4.6
|
63.2
|
1.0
|
CB
|
A:TYR157
|
4.6
|
57.4
|
1.0
|
N
|
A:ARG159
|
4.7
|
51.0
|
1.0
|
O
|
A:TYR77
|
4.7
|
56.0
|
1.0
|
C
|
A:SER158
|
4.8
|
53.4
|
1.0
|
CD2
|
A:LEU17
|
4.9
|
60.1
|
1.0
|
|
Reference:
S.Thomson,
S.A.Mcmahon,
J.H.Naismith,
D.O'hagan.
Structure of A Bacterial Fluorinating Enzyme with To Be Published.
Page generated: Thu Aug 1 00:46:57 2024
|