Fluorine in PDB 8c0p: Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor

The structure of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor, PDB code: 8c0p was solved by V.Miguel-Ruano, E.Jimenez-Faraco, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.904, 106.78, 56.278, 90, 108.09, 90
R / Rfree (%)	19.5 / 23.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor (pdb code 8c0p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor, PDB code: 8c0p:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.8 occ:1.00 F01 A:SZI601 0.0 75.8 1.0 C15 A:SZI601 1.3 77.4 1.0 F03 A:SZI601 2.1 80.2 1.0 F02 A:SZI601 2.1 75.7 1.0 C09 A:SZI601 2.4 70.4 1.0 C07 A:SZI601 2.9 54.5 1.0 C08 A:SZI601 3.0 60.5 1.0 OH A:TYR536 3.3 63.3 1.0 C11 A:SZI601 3.6 69.8 1.0 CE1 A:TYR536 3.8 61.3 1.0 CZ A:TYR536 4.0 60.5 1.0 CG2 A:THR529 4.4 36.0 1.0 C14 A:SZI601 4.4 63.2 1.0 CD1 A:ILE531 4.4 54.1 1.0 N02 A:SZI601 4.4 51.4 1.0 O A:HOH743 4.4 35.4 1.0 C12 A:SZI601 4.8 69.5 1.0 CB A:THR529 4.9 32.6 1.0

Fluorine binding site 2 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.7 occ:1.00 F02 A:SZI601 0.0 75.7 1.0 C15 A:SZI601 1.3 77.4 1.0 F01 A:SZI601 2.1 75.8 1.0 F03 A:SZI601 2.2 80.2 1.0 C09 A:SZI601 2.4 70.4 1.0 C08 A:SZI601 3.1 60.5 1.0 O A:HOH743 3.2 35.4 1.0 C07 A:SZI601 3.3 54.5 1.0 C11 A:SZI601 3.4 69.8 1.0 OG1 A:THR529 3.5 32.4 1.0 O A:HOH754 3.5 55.4 1.0 CB A:THR529 3.7 32.6 1.0 CG2 A:THR529 3.8 36.0 1.0 O A:HOH728 3.9 34.2 1.0 S01 A:SZI601 4.2 42.2 1.0 C14 A:SZI601 4.4 63.2 1.0 N02 A:SZI601 4.5 51.4 1.0 C12 A:SZI601 4.6 69.5 1.0 OH A:TYR536 4.6 63.3 1.0 CE1 A:TYR536 4.8 61.3 1.0 C10 A:SZI601 5.0 45.9 1.0 C13 A:SZI601 5.0 66.0 1.0

Fluorine binding site 3 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:80.2 occ:1.00 F03 A:SZI601 0.0 80.2 1.0 C15 A:SZI601 1.3 77.4 1.0 F01 A:SZI601 2.1 75.8 1.0 F02 A:SZI601 2.2 75.7 1.0 C09 A:SZI601 2.4 70.4 1.0 C11 A:SZI601 2.8 69.8 1.0 O A:HOH743 3.6 35.4 1.0 C08 A:SZI601 3.7 60.5 1.0 OH A:TYR536 3.9 63.3 1.0 C12 A:SZI601 4.2 69.5 1.0 C07 A:SZI601 4.4 54.5 1.0 O A:HOH754 4.5 55.4 1.0 C14 A:SZI601 4.8 63.2 1.0 CZ A:TYR536 4.9 60.5 1.0 F17 A:SZI601 5.0 79.6 1.0

Fluorine binding site 4 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:79.6 occ:1.00 F17 A:SZI601 0.0 79.6 1.0 C16 A:SZI601 1.3 72.7 1.0 F19 A:SZI601 2.1 69.5 1.0 F18 A:SZI601 2.1 68.2 1.0 C12 A:SZI601 2.4 69.5 1.0 C11 A:SZI601 2.8 69.8 1.0 C13 A:SZI601 3.5 66.0 1.0 C09 A:SZI601 4.2 70.4 1.0 O A:HOH754 4.2 55.4 1.0 O A:HOH745 4.3 45.1 1.0 O A:ASN436 4.4 37.4 1.0 C14 A:SZI601 4.7 63.2 1.0 F03 A:SZI601 5.0 80.2 1.0 C08 A:SZI601 5.0 60.5 1.0

Fluorine binding site 5 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.2 occ:1.00 F18 A:SZI601 0.0 68.2 1.0 C16 A:SZI601 1.3 72.7 1.0 F17 A:SZI601 2.1 79.6 1.0 F19 A:SZI601 2.2 69.5 1.0 C12 A:SZI601 2.4 69.5 1.0 C13 A:SZI601 2.8 66.0 1.0 NE1 A:TRP424 3.6 41.7 1.0 O A:ASN436 3.6 37.4 1.0 C11 A:SZI601 3.7 69.8 1.0 CB A:PHE421 3.9 47.0 1.0 CG A:PHE421 4.1 46.6 1.0 CD1 A:TRP424 4.1 42.2 1.0 C14 A:SZI601 4.2 63.2 1.0 CD1 A:PHE421 4.4 46.6 1.0 O A:HOH714 4.4 44.5 1.0 CE2 A:TRP424 4.4 42.7 1.0 CD2 A:PHE421 4.6 45.5 1.0 C A:ASN436 4.7 37.9 1.0 CB A:ALA423 4.8 40.5 1.0 C09 A:SZI601 4.8 70.4 1.0 CZ2 A:TRP424 4.9 42.6 1.0 CB A:ASN436 5.0 38.0 1.0 CA A:ASN436 5.0 36.7 1.0

Fluorine binding site 6 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:69.5 occ:1.00 F19 A:SZI601 0.0 69.5 1.0 C16 A:SZI601 1.3 72.7 1.0 F17 A:SZI601 2.1 79.6 1.0 F18 A:SZI601 2.2 68.2 1.0 C12 A:SZI601 2.3 69.5 1.0 C11 A:SZI601 3.0 69.8 1.0 C13 A:SZI601 3.3 66.0 1.0 CD1 A:PHE421 3.6 46.6 1.0 CG A:PHE421 4.1 46.6 1.0 CE1 A:PHE421 4.2 47.9 1.0 CB A:PHE421 4.3 47.0 1.0 C09 A:SZI601 4.3 70.4 1.0 O A:HOH714 4.5 44.5 1.0 C14 A:SZI601 4.5 63.2 1.0 C08 A:SZI601 4.9 60.5 1.0 CD2 A:PHE421 5.0 45.5 1.0

Fluorine binding site 7 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:81.5 occ:1.00 F01 B:SZI601 0.0 81.5 1.0 C15 B:SZI601 1.3 78.4 1.0 F03 B:SZI601 2.1 86.8 1.0 F02 B:SZI601 2.1 80.7 1.0 C09 B:SZI601 2.4 71.1 1.0 C07 B:SZI601 2.8 52.7 1.0 C08 B:SZI601 2.9 60.4 1.0 OH B:TYR536 3.6 56.1 1.0 C11 B:SZI601 3.6 71.7 1.0 CE1 B:TYR536 3.8 52.7 1.0 CZ B:TYR536 4.2 52.0 1.0 N02 B:SZI601 4.2 48.3 1.0 CG2 B:THR529 4.2 39.0 1.0 C14 B:SZI601 4.3 64.8 1.0 O B:HOH717 4.3 31.9 1.0 O B:HOH713 4.5 44.7 1.0 CD1 B:ILE531 4.6 51.0 1.0 C12 B:SZI601 4.8 73.3 1.0 CB B:THR529 4.8 37.5 1.0 OG1 B:THR529 5.0 37.2 1.0 CD1 B:TYR536 5.0 49.2 1.0

Fluorine binding site 8 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:80.7 occ:1.00 F02 B:SZI601 0.0 80.7 1.0 C15 B:SZI601 1.3 78.4 1.0 F03 B:SZI601 2.1 86.8 1.0 F01 B:SZI601 2.1 81.5 1.0 C09 B:SZI601 2.3 71.1 1.0 O B:HOH717 3.0 31.9 1.0 C08 B:SZI601 3.2 60.4 1.0 C11 B:SZI601 3.2 71.7 1.0 C07 B:SZI601 3.4 52.7 1.0 OG1 B:THR529 3.5 37.2 1.0 O B:HOH725 3.7 63.3 1.0 CB B:THR529 3.8 37.5 1.0 CG2 B:THR529 3.9 39.0 1.0 O B:HOH714 4.0 26.8 1.0 S01 B:SZI601 4.2 45.6 1.0 C14 B:SZI601 4.4 64.8 1.0 C12 B:SZI601 4.5 73.3 1.0 O B:HOH713 4.5 44.7 1.0 N02 B:SZI601 4.6 48.3 1.0 OH B:TYR536 4.8 56.1 1.0 CE1 B:TYR536 4.8 52.7 1.0 C13 B:SZI601 4.9 68.5 1.0

Fluorine binding site 9 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:86.8 occ:1.00 F03 B:SZI601 0.0 86.8 1.0 C15 B:SZI601 1.3 78.4 1.0 F01 B:SZI601 2.1 81.5 1.0 F02 B:SZI601 2.1 80.7 1.0 C09 B:SZI601 2.4 71.1 1.0 C11 B:SZI601 2.8 71.7 1.0 O B:HOH717 3.6 31.9 1.0 O B:HOH713 3.6 44.7 1.0 C08 B:SZI601 3.7 60.4 1.0 OH B:TYR536 3.9 56.1 1.0 C12 B:SZI601 4.2 73.3 1.0 C07 B:SZI601 4.3 52.7 1.0 O B:HOH725 4.7 63.3 1.0 C14 B:SZI601 4.8 64.8 1.0 CZ B:TYR536 4.9 52.0 1.0 F19 B:SZI601 5.0 75.9 1.0 CE1 B:TYR536 5.0 52.7 1.0

Fluorine binding site 10 out of 12 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:81.2 occ:1.00 F17 B:SZI601 0.0 81.2 1.0 C16 B:SZI601 1.3 77.9 1.0 F18 B:SZI601 2.1 74.9 1.0 F19 B:SZI601 2.2 75.9 1.0 C12 B:SZI601 2.4 73.3 1.0 C11 B:SZI601 3.1 71.7 1.0 O B:ASN436 3.3 40.6 1.0 C13 B:SZI601 3.4 68.5 1.0 O B:HOH725 3.5 63.3 1.0 C B:ASN436 4.0 39.0 1.0 CA B:ASN436 4.2 41.8 1.0 C09 B:SZI601 4.4 71.1 1.0 CB B:ASN436 4.5 43.1 1.0 NE1 B:TRP424 4.5 45.1 1.0 C14 B:SZI601 4.6 64.8 1.0 OD1 B:ASN436 4.7 46.7 1.0

V.Miguel-Ruano, E.Jimenez Faraco, A.Alba-Perez, J.A.Hermoso. Restoring Susceptibility to B-Lactam Antibiotics in Methicillin-Sensitive and Methicillin-Resistant Staphylococcus Aureus To Be Published.