Fluorine in PDB 8c0s: Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole Inhibitor

Protein crystallography data

The structure of Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole Inhibitor, PDB code: 8c0s was solved by V.Miguel-Ruano, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.70 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.027, 107.943, 56.39, 90, 109.45, 90
R / Rfree (%) 18.8 / 23.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole Inhibitor (pdb code 8c0s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole Inhibitor, PDB code: 8c0s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8c0s

Go back to Fluorine Binding Sites List in 8c0s
Fluorine binding site 1 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:78.2
occ:0.75
 F01 A:SYU601 0.0 78.2 0.8
C11 A:SYU601 1.4 74.7 0.8
F03 A:SYU601 2.1 77.8 0.8
F02 A:SYU601 2.2 79.6 0.8
C06 A:SYU601 2.4 79.9 0.8
C01 A:SYU601 3.0 72.8 0.8
C07 A:SYU601 3.0 73.5 0.8
C10 A:SYU601 3.5 83.3 0.8
OG1 A:THR527 3.5 41.7 1.0
O A:HOH722 3.7 36.6 1.0
O A:HOH731 4.0 55.3 1.0
O A:GLN435 4.2 48.2 1.0
N02 A:SYU601 4.3 60.6 0.8
C08 A:SYU601 4.3 80.0 0.8
S02 A:SYU601 4.4 86.8 0.8
CB A:THR527 4.6 38.0 1.0
C04 A:SYU601 4.7 87.0 0.8
CG2 A:THR527 4.7 41.9 1.0
C05 A:SYU601 4.8 60.0 0.8
CB A:SER437 4.8 42.7 1.0
NZ A:LYS526 4.9 36.7 1.0
C09 A:SYU601 5.0 85.0 0.8

Fluorine binding site 2 out of 6 in 8c0s

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Fluorine binding site 2 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:79.6
occ:0.75
 F02 A:SYU601 0.0 79.6 0.8
C11 A:SYU601 1.4 74.7 0.8
F03 A:SYU601 2.2 77.8 0.8
F01 A:SYU601 2.2 78.2 0.8
C06 A:SYU601 2.5 79.9 0.8
C01 A:SYU601 3.0 72.8 0.8
O A:GLN435 3.1 48.2 1.0
C07 A:SYU601 3.1 73.5 0.8
CB A:SER437 3.3 42.7 1.0
O A:HOH722 3.3 36.6 1.0
NZ A:LYS526 3.6 36.7 1.0
O A:MET434 3.6 38.8 1.0
C10 A:SYU601 3.7 83.3 0.8
N A:SER437 3.7 46.3 1.0
C A:GLN435 3.8 55.2 1.0
OG1 A:THR527 3.9 41.7 1.0
CA A:SER437 4.0 47.6 1.0
C A:ASN436 4.1 51.9 1.0
OG A:SER437 4.1 45.3 1.0
CE A:LYS526 4.2 31.4 1.0
N02 A:SYU601 4.4 60.6 0.8
N A:ASN436 4.4 48.7 1.0
CA A:ASN436 4.4 50.9 1.0
O A:HOH731 4.5 55.3 1.0
C08 A:SYU601 4.5 80.0 0.8
CA A:GLN435 4.7 51.4 1.0
O A:ASN436 4.7 48.2 1.0
O A:HOH711 4.7 47.1 1.0
CD A:LYS526 4.8 28.3 1.0
C A:MET434 4.8 42.0 1.0
C04 A:SYU601 4.9 87.0 0.8

Fluorine binding site 3 out of 6 in 8c0s

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Fluorine binding site 3 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:77.8
occ:0.75
 F03 A:SYU601 0.0 77.8 0.8
C11 A:SYU601 1.3 74.7 0.8
F01 A:SYU601 2.1 78.2 0.8
F02 A:SYU601 2.2 79.6 0.8
C06 A:SYU601 2.3 79.9 0.8
O A:GLN435 2.4 48.2 1.0
C10 A:SYU601 2.7 83.3 0.8
C A:GLN435 3.5 55.2 1.0
C07 A:SYU601 3.6 73.5 0.8
CA A:ASN436 3.8 50.9 1.0
C A:ASN436 4.0 51.9 1.0
N A:ASN436 4.1 48.7 1.0
C04 A:SYU601 4.1 87.0 0.8
C01 A:SYU601 4.2 72.8 0.8
N A:SER437 4.3 46.3 1.0
O A:ASN436 4.5 48.2 1.0
CB A:SER437 4.6 42.7 1.0
O A:HOH722 4.7 36.6 1.0
CA A:GLN435 4.7 51.4 1.0
C08 A:SYU601 4.7 80.0 0.8
O A:MET434 4.9 38.8 1.0
F15 A:SYU601 4.9 84.2 0.8
O A:HOH731 4.9 55.3 1.0
OD1 A:ASN436 4.9 66.0 1.0
C09 A:SYU601 4.9 85.0 0.8

Fluorine binding site 4 out of 6 in 8c0s

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Fluorine binding site 4 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:101.2
occ:0.75
 F13 A:SYU601 0.0 101.2 0.8
C12 A:SYU601 1.3 90.0 0.8
F15 A:SYU601 2.1 84.2 0.8
F14 A:SYU601 2.1 93.8 0.8
C04 A:SYU601 2.3 87.0 0.8
C09 A:SYU601 2.8 85.0 0.8
NE1 A:TRP424 2.9 64.5 1.0
CG A:PHE421 3.2 82.0 1.0
CD2 A:PHE421 3.3 77.8 1.0
CD1 A:PHE421 3.5 84.1 1.0
CE2 A:TRP424 3.6 61.6 1.0
C10 A:SYU601 3.6 83.3 0.8
CE2 A:PHE421 3.6 82.2 1.0
CD1 A:TRP424 3.8 66.2 1.0
CE1 A:PHE421 3.8 84.2 1.0
CB A:PHE421 3.8 72.4 1.0
CZ A:PHE421 3.8 82.8 1.0
CZ2 A:TRP424 3.9 59.7 1.0
O A:ASN436 3.9 48.2 1.0
C08 A:SYU601 4.2 80.0 0.8
CD2 A:TRP424 4.6 64.4 1.0
CG A:TRP424 4.7 66.5 1.0
C06 A:SYU601 4.8 79.9 0.8

Fluorine binding site 5 out of 6 in 8c0s

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Fluorine binding site 5 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:93.8
occ:0.75
 F14 A:SYU601 0.0 93.8 0.8
C12 A:SYU601 1.3 90.0 0.8
F13 A:SYU601 2.1 101.2 0.8
F15 A:SYU601 2.2 84.2 0.8
C04 A:SYU601 2.4 87.0 0.8
C10 A:SYU601 3.3 83.3 0.8
C09 A:SYU601 3.3 85.0 0.8
CD2 A:PHE421 3.7 77.8 1.0
CG A:PHE421 4.2 82.0 1.0
CE2 A:PHE421 4.2 82.2 1.0
CB A:PHE421 4.4 72.4 1.0
C08 A:SYU601 4.6 80.0 0.8
C06 A:SYU601 4.6 79.9 0.8
NE1 A:TRP424 4.8 64.5 1.0
CZ A:PHE421 4.9 82.8 1.0
CD1 A:PHE421 4.9 84.1 1.0

Fluorine binding site 6 out of 6 in 8c0s

Go back to Fluorine Binding Sites List in 8c0s
Fluorine binding site 6 out of 6 in the Crystal Structure of S. Aureus BLAR1 Sensor Domain in Complex with An Imidazole 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 An Imidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:84.2
occ:0.75
 F15 A:SYU601 0.0 84.2 0.8
C12 A:SYU601 1.3 90.0 0.8
F13 A:SYU601 2.1 101.2 0.8
F14 A:SYU601 2.2 93.8 0.8
C04 A:SYU601 2.4 87.0 0.8
C10 A:SYU601 2.9 83.3 0.8
O A:ASN436 3.3 48.2 1.0
NE1 A:TRP424 3.5 64.5 1.0
C09 A:SYU601 3.6 85.0 0.8
OD1 A:ASN436 3.9 66.0 1.0
CD1 A:TRP424 4.0 66.2 1.0
CB A:ASN436 4.0 55.5 1.0
C A:ASN436 4.1 51.9 1.0
CA A:ASN436 4.1 50.9 1.0
C06 A:SYU601 4.3 79.9 0.8
CB A:ALA423 4.4 60.1 1.0
CG A:ASN436 4.4 56.0 1.0
CB A:PHE421 4.6 72.4 1.0
CE2 A:TRP424 4.6 61.6 1.0
CG A:PHE421 4.7 82.0 1.0
C08 A:SYU601 4.8 80.0 0.8
CD2 A:PHE421 4.8 77.8 1.0
F03 A:SYU601 4.9 77.8 0.8

Reference:

V.Miguel-Ruano, J.A.Hermoso. Restoring Susceptibility to B-Lactam Antibiotics in Methicillin-Sensitive and Methicillin-Resistant Staphylococcus Aureus To Be Published.
Page generated: Fri Aug 2 17:01:54 2024

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