Chlorine in PDB 7k5h: 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66

Enzymatic activity of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66

All present enzymatic activity of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66:
1.16.3.1;

Protein crystallography data

The structure of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66, PDB code: 7k5h 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) 46.78 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 129.500, 194.495, 202.952, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 18.9

Other elements in 7k5h:

The structure of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 (pdb code 7k5h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66, PDB code: 7k5h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7k5h

Go back to Chlorine Binding Sites List in 7k5h
Chlorine binding site 1 out of 4 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:94.5
occ:1.00
 CL14 B:VXV202 0.0 94.5 1.0
C13 B:VXV202 1.8 68.1 1.0
C12 B:VXV202 2.7 69.7 1.0
C15 B:VXV202 2.7 57.8 1.0
O B:HOH359 3.2 36.2 1.0
CD2 B:LEU68 3.8 46.2 1.0
CD2 B:LEU63 3.8 21.8 1.0
C11 B:VXV202 3.9 59.2 1.0
C16 B:VXV202 3.9 63.0 1.0
CE E:MET31 4.1 30.5 1.0
CG E:MET31 4.3 22.5 1.0
C18 B:VXV202 4.5 64.1 1.0
CZ2 E:TRP35 4.6 31.5 1.0
SD E:MET31 4.7 25.5 1.0
O B:GLY67 4.8 27.3 1.0
NE1 E:TRP35 4.9 37.2 1.0

Chlorine binding site 2 out of 4 in 7k5h

Go back to Chlorine Binding Sites List in 7k5h
Chlorine binding site 2 out of 4 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:71.5
occ:1.00
 CL14 C:VXV203 0.0 71.5 1.0
C13 C:VXV203 1.8 64.8 1.0
C15 C:VXV203 2.8 62.4 1.0
C12 C:VXV203 2.8 61.8 1.0
CD2 I:LEU68 3.5 49.3 1.0
CD2 I:LEU63 3.6 27.9 1.0
C16 C:VXV203 4.1 54.8 1.0
CE C:MET31 4.1 29.5 1.0
C11 C:VXV203 4.1 57.6 1.0
CG C:MET31 4.2 21.8 1.0
O I:GLY67 4.4 27.5 1.0
SD C:MET31 4.5 26.0 1.0
C18 C:VXV203 4.6 59.2 1.0
CG I:LEU68 4.9 43.7 1.0

Chlorine binding site 3 out of 4 in 7k5h

Go back to Chlorine Binding Sites List in 7k5h
Chlorine binding site 3 out of 4 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:95.3
occ:1.00
 CL14 F:VXV202 0.0 95.3 1.0
C13 F:VXV202 1.7 59.5 1.0
C12 F:VXV202 2.7 59.0 1.0
C15 F:VXV202 2.7 56.9 1.0
O F:HOH366 3.1 46.0 1.0
CD2 F:LEU63 3.7 21.8 1.0
C16 F:VXV202 3.9 70.9 1.0
CD2 F:LEU68 3.9 43.9 1.0
C11 F:VXV202 4.0 58.1 1.0
CG K:MET31 4.2 24.5 1.0
CE K:MET31 4.3 27.7 1.0
C18 F:VXV202 4.4 67.3 1.0
CZ2 K:TRP35 4.5 38.1 1.0
NE1 K:TRP35 4.6 37.0 1.0
SD K:MET31 4.7 26.3 1.0
O F:GLY67 4.7 23.0 1.0
CE2 K:TRP35 5.0 37.4 1.0

Chlorine binding site 4 out of 4 in 7k5h

Go back to Chlorine Binding Sites List in 7k5h
Chlorine binding site 4 out of 4 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-66 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Cl201

b:85.0
occ:1.00
 CL14 K:VXV201 0.0 85.0 1.0
C13 K:VXV201 1.7 76.2 1.0
C15 K:VXV201 2.6 73.9 1.0
C12 K:VXV201 2.7 68.7 1.0
O K:HOH340 3.0 46.2 1.0
CD2 K:LEU68 3.4 51.6 1.0
CD2 K:LEU63 3.5 23.8 1.0
C16 K:VXV201 3.8 77.7 1.0
C11 K:VXV201 3.9 63.2 1.0
CE F:MET31 4.2 38.6 1.0
CG F:MET31 4.2 25.8 1.0
C18 K:VXV201 4.4 69.3 1.0
O K:GLY67 4.4 27.2 1.0
SD F:MET31 4.6 28.2 1.0
CG K:LEU68 4.8 35.1 1.0
O17 K:VXV201 5.0 88.5 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: Mon Jul 29 23:22:23 2024

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