Fluorine in PDB 7k5e: 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7

Enzymatic activity of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7

All present enzymatic activity of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7:
1.16.3.1;

Protein crystallography data

The structure of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7, PDB code: 7k5e was solved by S.Lovell, K.P.Battaile, A.Soldano, A.Punchi-Hewage, K.Meraz, J.K.Annor-Gyamfi, H.Yao, R.A.Bunce, M.Rivera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.36 / 1.75
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 129.852, 194.284, 203.140, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.3

Other elements in 7k5e:

The structure of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 also contains other interesting chemical elements:

Potassium (K) 3 atoms
Iron (Fe) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 (pdb code 7k5e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7, PDB code: 7k5e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 1 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:50.7
occ:0.50
 F12 B:VXM203 0.0 50.7 0.5
C11 B:VXM203 1.4 46.3 0.5
C14 B:VXM203 1.8 46.6 0.5
C13 B:VXM203 2.4 48.3 0.5
C10 B:VXM203 2.4 49.5 0.5
C13 B:VXM203 2.5 48.1 0.5
C15 B:VXM203 2.9 50.6 0.5
O16 B:VXM203 3.4 44.1 0.5
C14 B:VXM203 3.7 49.3 0.5
C09 B:VXM203 3.7 51.5 0.5
C11 B:VXM203 3.8 49.4 0.5
O E:HOH407 3.8 49.0 1.0
C09 B:VXM203 4.1 49.5 0.5
C15 B:VXM203 4.2 49.2 0.5
OE1 E:GLU81 4.5 39.0 1.0
C10 B:VXM203 4.5 48.8 0.5
CD1 B:LEU68 4.5 46.2 1.0
CD2 B:LEU68 4.8 44.3 1.0
F12 B:VXM203 4.8 37.0 0.5

Fluorine binding site 2 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 2 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:37.0
occ:0.50
 F12 B:VXM203 0.0 37.0 0.5
C14 B:VXM203 1.3 49.3 0.5
C11 B:VXM203 1.4 49.4 0.5
C15 B:VXM203 2.3 49.2 0.5
C10 B:VXM203 2.4 48.8 0.5
C13 B:VXM203 2.4 48.1 0.5
C13 B:VXM203 2.4 48.3 0.5
O E:HOH344 2.5 36.2 1.0
O16 B:VXM203 2.7 41.9 0.5
O B:HOH395 3.0 33.1 1.0
C11 B:VXM203 3.7 46.3 0.5
C09 B:VXM203 3.7 51.5 0.5
C14 B:VXM203 3.7 46.6 0.5
C09 B:VXM203 3.7 49.5 0.5
O E:HOH407 3.9 49.0 1.0
CE E:MET31 3.9 25.7 1.0
C10 B:VXM203 4.2 49.5 0.5
C15 B:VXM203 4.2 50.6 0.5
CA E:GLU81 4.3 20.6 1.0
O E:GLU81 4.5 24.4 1.0
O E:GLY80 4.5 27.1 1.0
CZ2 E:TRP35 4.6 30.1 1.0
CB E:GLU81 4.6 24.8 1.0
CD2 B:LEU68 4.7 44.3 1.0
CG E:GLU81 4.7 29.9 1.0
O B:HOH391 4.7 45.4 1.0
O B:HOH354 4.7 34.2 1.0
F12 B:VXM203 4.8 50.7 0.5
C E:GLU81 4.9 22.0 1.0
C08 B:VXM203 5.0 42.5 0.5

Fluorine binding site 3 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 3 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F201

b:54.6
occ:1.00
 F12 G:VXM201 0.0 54.6 1.0
C11 G:VXM201 1.4 61.9 1.0
C13 G:VXM201 2.4 54.9 1.0
C10 G:VXM201 2.4 49.6 1.0
O G:HOH427 3.1 30.3 1.0
C14 G:VXM201 3.7 57.6 1.0
C09 G:VXM201 3.7 53.3 1.0
C15 G:VXM201 4.2 58.5 1.0
CD2 G:LEU68 4.4 32.5 1.0
O G:HOH389 4.4 29.7 1.0

Fluorine binding site 4 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 4 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F202

b:33.1
occ:0.50
 F12 H:VXM202 0.0 33.1 0.5
C11 H:VXM202 1.4 49.7 0.5
C14 H:VXM202 1.5 50.4 0.5
C15 H:VXM202 2.2 46.2 0.5
O16 H:VXM202 2.4 40.1 0.5
C13 H:VXM202 2.4 50.4 0.5
C10 H:VXM202 2.4 45.7 0.5
O J:HOH327 2.4 41.3 1.0
C13 H:VXM202 2.8 49.6 0.5
O H:HOH425 3.1 28.8 1.0
CE J:MET31 3.6 22.5 1.0
C09 H:VXM202 3.6 48.2 0.5
C14 H:VXM202 3.7 47.8 0.5
C09 H:VXM202 3.7 48.2 0.5
C11 H:VXM202 3.9 47.9 0.5
CA J:GLU81 4.0 31.4 1.0
O J:GLU81 4.1 27.5 1.0
O J:GLY80 4.2 24.6 1.0
C15 H:VXM202 4.2 49.3 0.5
CZ2 J:TRP35 4.3 28.6 1.0
C10 H:VXM202 4.3 49.3 0.5
C J:GLU81 4.4 31.8 1.0
CB J:GLU81 4.4 35.4 1.0
O H:HOH389 4.5 27.2 1.0
CG J:GLU81 4.6 42.0 1.0
CH2 J:TRP35 4.7 22.3 1.0
CD2 H:LEU68 4.8 27.9 1.0
C08 H:VXM202 4.9 41.1 0.5
N J:GLU81 5.0 25.6 1.0

Fluorine binding site 5 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 5 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F202

b:58.5
occ:0.50
 F12 H:VXM202 0.0 58.5 0.5
C11 H:VXM202 1.4 47.9 0.5
C14 H:VXM202 1.5 47.8 0.5
C15 H:VXM202 2.4 49.3 0.5
C13 H:VXM202 2.4 49.6 0.5
C10 H:VXM202 2.4 49.3 0.5
O16 H:VXM202 2.6 45.0 0.5
C13 H:VXM202 2.7 50.4 0.5
C14 H:VXM202 3.7 50.4 0.5
C09 H:VXM202 3.7 48.2 0.5
C09 H:VXM202 3.8 48.2 0.5
OE2 J:GLU81 3.9 54.4 1.0
C11 H:VXM202 3.9 49.7 0.5
C15 H:VXM202 4.2 46.2 0.5
C10 H:VXM202 4.4 45.7 0.5
CD1 H:LEU68 4.5 39.8 1.0
CD J:GLU81 4.6 45.8 1.0
CD2 H:LEU68 4.9 27.9 1.0

Fluorine binding site 6 out of 6 in 7k5e

Go back to Fluorine Binding Sites List in 7k5e
Fluorine binding site 6 out of 6 in the 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 1.75 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Jag-5-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F201

b:52.3
occ:1.00
 F12 J:VXM201 0.0 52.3 1.0
C11 J:VXM201 1.4 63.2 1.0
O H:HOH386 2.3 43.9 1.0
C10 J:VXM201 2.4 56.5 1.0
C13 J:VXM201 2.4 65.3 1.0
O J:HOH448 3.2 29.7 1.0
CE H:MET31 3.7 26.6 1.0
C14 J:VXM201 3.7 57.8 1.0
C09 J:VXM201 3.7 58.3 1.0
CA H:GLU81 4.0 23.0 1.0
O H:GLY80 4.2 30.8 1.0
C15 J:VXM201 4.2 63.1 1.0
O H:GLU81 4.2 26.2 1.0
CB H:GLU81 4.4 34.5 1.0
CG H:GLU81 4.5 34.8 1.0
O J:HOH370 4.5 27.0 1.0
CZ2 H:TRP35 4.5 26.1 1.0
C H:GLU81 4.5 25.9 1.0
CD2 J:LEU68 4.7 30.2 1.0
O H:HOH392 4.9 40.8 1.0
C08 J:VXM201 5.0 42.5 1.0

Reference:

A.Soldano, H.Yao, A.N.D.Punchi Hewage, K.Meraz, J.K.Annor-Gyamfi, R.A.Bunce, K.P.Battaile, S.Lovell, M.Rivera. Small Molecule Inhibitors of the Bacterioferritin (Bfrb)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas Aeruginosa Cells. Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 33269912
DOI: 10.1021/ACSINFECDIS.0C00669
Page generated: Fri Aug 2 08:12:59 2024

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