Fluorine in PDB 8tfw: Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound

The structure of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound, PDB code: 8tfw was solved by M.Fellner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.01 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.972, 76.419, 73.38, 90, 90.86, 90
R / Rfree (%)	21.3 / 26

The structure of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound (pdb code 8tfw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound, PDB code: 8tfw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.6 occ:1.00 F09 A:ZKR301 0.0 28.6 1.0 C08 A:ZKR301 1.4 28.9 1.0 F10 A:ZKR301 2.2 30.6 1.0 F11 A:ZKR301 2.2 27.3 1.0 C07 A:ZKR301 2.3 22.7 1.0 CD1 B:LEU167 3.2 28.8 1.0 C06 A:ZKR301 3.2 23.0 1.0 S12 A:ZKR301 3.4 24.3 1.0 CD1 B:ILE202 3.6 24.6 1.0 CH2 B:TRP197 4.0 27.4 1.0 CE1 B:PHE163 4.0 31.1 1.0 CD1 B:PHE163 4.0 29.9 1.0 CG1 B:ILE202 4.3 20.1 1.0 C05 A:ZKR301 4.5 23.1 1.0 CG B:LEU167 4.5 29.4 1.0 C04 A:ZKR301 4.6 20.4 1.0 CG B:PHE163 4.7 29.2 1.0 CZ B:PHE163 4.7 31.6 1.0 CD2 B:LEU167 4.8 30.4 1.0 CZ2 B:TRP197 4.8 26.1 1.0 CZ3 B:TRP197 4.8 27.2 1.0 OD1 A:ASN144 4.8 24.8 1.0

Fluorine binding site 2 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.6 occ:1.00 F10 A:ZKR301 0.0 30.6 1.0 C08 A:ZKR301 1.4 28.9 1.0 F09 A:ZKR301 2.2 28.6 1.0 F11 A:ZKR301 2.3 27.3 1.0 C07 A:ZKR301 2.3 22.7 1.0 C06 A:ZKR301 2.7 23.0 1.0 CD1 B:LEU167 3.2 28.8 1.0 CD2 B:LEU167 3.6 30.4 1.0 CB A:PRO129 3.6 21.5 1.0 S12 A:ZKR301 3.9 24.3 1.0 CG B:LEU167 4.0 29.4 1.0 CD2 B:PHE234 4.3 24.0 1.0 C05 A:ZKR301 4.3 23.1 1.0 O A:HOH449 4.3 18.4 1.0 CE2 B:PHE234 4.5 22.2 1.0 CG A:PRO129 4.6 21.6 1.0 OD1 A:ASN144 4.6 24.8 1.0 O A:PRO129 4.7 22.0 1.0 CA A:PRO129 4.7 20.7 1.0 C04 A:ZKR301 4.8 20.4 1.0 CD1 B:ILE202 4.9 24.6 1.0

Fluorine binding site 3 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:27.3 occ:1.00 F11 A:ZKR301 0.0 27.3 1.0 C08 A:ZKR301 1.4 28.9 1.0 F09 A:ZKR301 2.2 28.6 1.0 F10 A:ZKR301 2.3 30.6 1.0 C07 A:ZKR301 2.4 22.7 1.0 S12 A:ZKR301 3.1 24.3 1.0 CB A:PRO129 3.5 21.5 1.0 CG1 B:ILE202 3.6 20.1 1.0 CG2 B:THR206 3.6 19.6 1.0 CD1 B:ILE202 3.6 24.6 1.0 C06 A:ZKR301 3.7 23.0 1.0 CG A:PRO129 3.8 21.6 1.0 CH2 B:TRP197 4.2 27.4 1.0 CZ2 B:TRP197 4.4 26.1 1.0 C04 A:ZKR301 4.6 20.4 1.0 O A:HOH449 4.7 18.4 1.0 C05 A:ZKR301 4.8 23.1 1.0 CB B:ILE202 4.8 21.4 1.0 CB B:THR206 4.8 18.3 1.0 O A:PRO129 4.9 22.0 1.0 CA A:PRO129 4.9 20.7 1.0 CD1 B:LEU167 4.9 28.8 1.0 OD1 A:ASN144 5.0 24.8 1.0 ND2 A:ASN144 5.0 19.4 1.0

Fluorine binding site 4 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:25.6 occ:0.93 F09 A:ZKR303 0.0 25.6 0.9 C08 A:ZKR303 1.4 24.4 0.9 F11 A:ZKR303 2.2 26.1 0.9 F10 A:ZKR303 2.3 29.6 0.9 C07 A:ZKR303 2.3 21.6 0.9 CD1 A:ILE202 3.1 26.5 1.0 C06 A:ZKR303 3.3 21.9 0.9 S12 A:ZKR303 3.4 21.9 0.9 CD1 A:LEU167 3.5 32.9 1.0 CH2 A:TRP197 3.8 25.5 1.0 CE1 A:PHE163 4.0 28.4 1.0 CD1 A:PHE163 4.1 30.3 1.0 CG1 A:ILE202 4.2 25.3 1.0 C05 A:ZKR303 4.6 17.7 0.9 CZ A:PHE163 4.6 30.8 1.0 CD2 A:LEU167 4.6 32.5 1.0 C04 A:ZKR303 4.7 18.9 0.9 CZ3 A:TRP197 4.7 27.4 1.0 CG A:LEU167 4.7 34.0 1.0 CZ2 A:TRP197 4.7 26.4 1.0 OD1 B:ASN144 4.8 26.5 1.0 CG A:PHE163 4.8 34.0 1.0 O B:HOH458 5.0 30.9 1.0

Fluorine binding site 5 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:29.6 occ:0.93 F10 A:ZKR303 0.0 29.6 0.9 C08 A:ZKR303 1.4 24.4 0.9 F11 A:ZKR303 2.2 26.1 0.9 F09 A:ZKR303 2.3 25.6 0.9 C07 A:ZKR303 2.3 21.6 0.9 C06 A:ZKR303 2.7 21.9 0.9 O B:HOH458 3.2 30.9 1.0 CD2 A:LEU167 3.2 32.5 1.0 CD1 A:LEU167 3.5 32.9 1.0 CB B:PRO129 3.8 20.0 1.0 S12 A:ZKR303 3.9 21.9 0.9 CG A:LEU167 4.0 34.0 1.0 C05 A:ZKR303 4.3 17.7 0.9 CD2 A:PHE234 4.3 20.6 1.0 O B:HOH421 4.3 20.1 1.0 CE2 A:PHE234 4.4 22.3 1.0 OD1 B:ASN144 4.5 26.5 1.0 CD1 A:ILE202 4.5 26.5 1.0 O B:PRO129 4.7 19.6 1.0 CG B:PRO129 4.8 19.9 1.0 C04 A:ZKR303 4.8 18.9 0.9 CA B:PRO129 4.9 17.7 1.0 CG2 A:THR206 5.0 20.9 1.0

Fluorine binding site 6 out of 6 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Boronic Acid-Based Compound N34 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:26.1 occ:0.93 F11 A:ZKR303 0.0 26.1 0.9 C08 A:ZKR303 1.4 24.4 0.9 F10 A:ZKR303 2.2 29.6 0.9 F09 A:ZKR303 2.2 25.6 0.9 C07 A:ZKR303 2.4 21.6 0.9 S12 A:ZKR303 3.1 21.9 0.9 CD1 A:ILE202 3.2 26.5 1.0 CG2 A:THR206 3.4 20.9 1.0 CG1 A:ILE202 3.6 25.3 1.0 CB B:PRO129 3.6 20.0 1.0 C06 A:ZKR303 3.7 21.9 0.9 CG B:PRO129 4.0 19.9 1.0 CH2 A:TRP197 4.2 25.5 1.0 CZ2 A:TRP197 4.5 26.4 1.0 O B:PRO129 4.6 19.6 1.0 C04 A:ZKR303 4.6 18.9 0.9 O B:HOH421 4.7 20.1 1.0 O B:HOH458 4.7 30.9 1.0 CB A:THR206 4.7 19.3 1.0 CB A:ILE202 4.8 21.8 1.0 C05 A:ZKR303 4.8 17.7 0.9 OD1 B:ASN144 4.8 26.5 1.0 CA B:PRO129 4.9 17.7 1.0 ND2 B:ASN144 5.0 22.6 1.0

M.Fellner, M.Fellner. N/A N/A.