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: Sun Dec 13 12:00:43 2020

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