Iron in PDB 7k5f: 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50

Enzymatic activity of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50

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-5-50:
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-5-50, PDB code: 7k5f 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) 48.61 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 129.582, 194.445, 203.310, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22

Other elements in 7k5f:

The structure of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50 also contains other interesting chemical elements:

Potassium (K) 3 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50 (pdb code 7k5f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 7 binding sites of Iron where determined in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50, PDB code: 7k5f:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7;

Iron binding site 1 out of 7 in 7k5f

Go back to Iron Binding Sites List in 7k5f
Iron binding site 1 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe202

b:32.3
occ:1.00
FE A:HEM202 0.0 32.3 1.0
NA A:HEM202 2.0 35.9 1.0
NC A:HEM202 2.1 35.8 1.0
ND A:HEM202 2.1 35.4 1.0
NB A:HEM202 2.1 26.3 1.0
SD A:MET52 2.4 31.7 1.0
C1A A:HEM202 3.0 36.9 1.0
C4C A:HEM202 3.1 28.0 1.0
C4A A:HEM202 3.1 29.6 1.0
C1B A:HEM202 3.1 33.4 1.0
C4D A:HEM202 3.1 37.6 1.0
C1D A:HEM202 3.1 33.5 1.0
C4B A:HEM202 3.1 33.7 1.0
C1C A:HEM202 3.1 32.2 1.0
CE A:MET52 3.3 25.6 1.0
CHB A:HEM202 3.4 31.8 1.0
CHD A:HEM202 3.4 29.3 1.0
CHA A:HEM202 3.4 34.6 1.0
CHC A:HEM202 3.5 35.0 1.0
CG A:MET52 3.5 27.8 1.0
C2A A:HEM202 4.3 32.4 1.0
CB A:MET52 4.3 28.1 1.0
C3A A:HEM202 4.3 30.7 1.0
C3D A:HEM202 4.3 37.0 1.0
C3C A:HEM202 4.3 34.5 1.0
C2D A:HEM202 4.3 34.3 1.0
C2B A:HEM202 4.3 33.0 1.0
C3B A:HEM202 4.3 24.2 1.0
C2C A:HEM202 4.3 30.1 1.0
CD1 A:ILE49 5.0 36.6 1.0

Iron binding site 2 out of 7 in 7k5f

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Iron binding site 2 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe202

b:32.7
occ:1.00
FE B:HEM202 0.0 32.7 1.0
NA B:HEM202 2.0 34.5 1.0
ND B:HEM202 2.1 33.4 1.0
NB B:HEM202 2.1 33.2 1.0
NC B:HEM202 2.1 34.8 1.0
SD E:MET52 2.3 31.0 1.0
SD B:MET52 2.3 30.8 1.0
C1A B:HEM202 3.0 34.2 1.0
C4D B:HEM202 3.0 36.8 1.0
C4B B:HEM202 3.1 32.4 1.0
C1C B:HEM202 3.1 37.2 1.0
C1D B:HEM202 3.1 42.0 1.0
C4A B:HEM202 3.1 40.2 1.0
C4C B:HEM202 3.1 33.8 1.0
C1B B:HEM202 3.1 30.7 1.0
CE B:MET52 3.3 28.6 1.0
CE E:MET52 3.3 31.6 1.0
CHA B:HEM202 3.3 27.2 1.0
CHC B:HEM202 3.4 34.5 1.0
CHD B:HEM202 3.5 34.8 1.0
CHB B:HEM202 3.5 33.8 1.0
CG E:MET52 3.6 29.8 1.0
CG B:MET52 3.6 36.5 1.0
CB E:MET52 4.2 27.3 1.0
C2A B:HEM202 4.2 36.5 1.0
CB B:MET52 4.2 31.6 1.0
C3D B:HEM202 4.3 40.6 1.0
C3A B:HEM202 4.3 35.5 1.0
C2D B:HEM202 4.3 39.2 1.0
C3B B:HEM202 4.3 39.1 1.0
C2B B:HEM202 4.3 34.1 1.0
C3C B:HEM202 4.3 37.2 1.0
C2C B:HEM202 4.3 35.8 1.0

Iron binding site 3 out of 7 in 7k5f

Go back to Iron Binding Sites List in 7k5f
Iron binding site 3 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:34.0
occ:1.00
FE C:HEM201 0.0 34.0 1.0
NC C:HEM201 2.0 35.2 1.0
NA C:HEM201 2.0 34.5 1.0
NB C:HEM201 2.1 34.3 1.0
ND C:HEM201 2.1 34.9 1.0
SD C:MET52 2.3 28.3 1.0
SD I:MET52 2.4 29.1 1.0
C1A C:HEM201 3.0 32.5 1.0
C4B C:HEM201 3.0 33.0 1.0
C1C C:HEM201 3.0 27.2 1.0
C4D C:HEM201 3.0 36.7 1.0
C4C C:HEM201 3.1 36.1 1.0
C4A C:HEM201 3.1 33.6 1.0
C1B C:HEM201 3.1 29.0 1.0
C1D C:HEM201 3.1 34.4 1.0
CE C:MET52 3.3 29.4 1.0
CHA C:HEM201 3.4 33.1 1.0
CHC C:HEM201 3.4 31.7 1.0
CG I:MET52 3.4 27.8 1.0
CE I:MET52 3.5 24.8 1.0
CHB C:HEM201 3.5 30.5 1.0
CHD C:HEM201 3.5 34.2 1.0
CG C:MET52 3.5 28.6 1.0
CB C:MET52 4.2 28.0 1.0
CB I:MET52 4.2 25.8 1.0
C2A C:HEM201 4.3 33.5 1.0
C3B C:HEM201 4.3 34.1 1.0
C2C C:HEM201 4.3 33.2 1.0
C3D C:HEM201 4.3 34.6 1.0
C3C C:HEM201 4.3 32.4 1.0
C3A C:HEM201 4.3 37.0 1.0
C2D C:HEM201 4.3 31.1 1.0
C2B C:HEM201 4.3 36.0 1.0

Iron binding site 4 out of 7 in 7k5f

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Iron binding site 4 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe202

b:33.4
occ:0.50
FE D:HEM202 0.0 33.4 0.5
ND D:HEM202 2.1 33.7 0.5
NA D:HEM202 2.1 33.6 0.5
NC D:HEM202 2.1 32.4 0.5
NB D:HEM202 2.1 32.4 0.5
SD D:MET52 2.4 29.7 1.0
C4D D:HEM202 3.0 35.8 0.5
C1A D:HEM202 3.0 35.8 0.5
C1C D:HEM202 3.1 33.2 0.5
C4B D:HEM202 3.1 33.2 0.5
C4C D:HEM202 3.1 34.5 0.5
C1D D:HEM202 3.1 34.9 0.5
C1B D:HEM202 3.1 34.6 0.5
C4A D:HEM202 3.1 34.9 0.5
CE D:MET52 3.3 29.6 1.0
CHA D:HEM202 3.4 31.0 0.5
CHC D:HEM202 3.4 30.9 0.5
CHD D:HEM202 3.5 35.9 0.5
CHB D:HEM202 3.5 35.9 0.5
CG D:MET52 3.5 29.9 1.0
CB D:MET52 4.3 27.2 1.0
C3D D:HEM202 4.3 33.6 0.5
C2A D:HEM202 4.3 33.6 0.5
C2D D:HEM202 4.3 32.7 0.5
C2C D:HEM202 4.3 34.5 0.5
C3A D:HEM202 4.3 32.7 0.5
C3B D:HEM202 4.3 34.2 0.5
C2B D:HEM202 4.3 31.8 0.5
C3C D:HEM202 4.3 31.6 0.5

Iron binding site 5 out of 7 in 7k5f

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Iron binding site 5 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe201

b:32.0
occ:1.00
FE F:HEM201 0.0 32.0 1.0
ND F:HEM201 2.0 28.9 1.0
NB F:HEM201 2.0 30.1 1.0
NC F:HEM201 2.0 25.6 1.0
NA F:HEM201 2.1 34.9 1.0
SD F:MET52 2.4 27.9 1.0
SD K:MET52 2.4 28.6 1.0
C4D F:HEM201 3.0 30.6 1.0
C4B F:HEM201 3.0 27.3 1.0
C4C F:HEM201 3.0 25.4 1.0
C1D F:HEM201 3.0 35.6 1.0
C1C F:HEM201 3.0 30.3 1.0
C1A F:HEM201 3.1 29.0 1.0
C1B F:HEM201 3.1 31.2 1.0
C4A F:HEM201 3.1 32.1 1.0
CE K:MET52 3.2 26.4 1.0
CE F:MET52 3.3 32.0 1.0
CHC F:HEM201 3.4 31.7 1.0
CHA F:HEM201 3.4 30.5 1.0
CHD F:HEM201 3.4 26.2 1.0
CG F:MET52 3.5 27.1 1.0
CG K:MET52 3.5 26.8 1.0
CHB F:HEM201 3.5 31.2 1.0
CB F:MET52 4.2 26.3 1.0
C3D F:HEM201 4.2 30.2 1.0
CB K:MET52 4.2 25.9 1.0
C2D F:HEM201 4.2 33.0 1.0
C3B F:HEM201 4.3 31.3 1.0
C3C F:HEM201 4.3 26.7 1.0
C2C F:HEM201 4.3 31.5 1.0
C2A F:HEM201 4.3 37.1 1.0
C2B F:HEM201 4.3 26.6 1.0
C3A F:HEM201 4.3 33.2 1.0

Iron binding site 6 out of 7 in 7k5f

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Iron binding site 6 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe201

b:27.2
occ:1.00
FE J:HEM201 0.0 27.2 1.0
NC J:HEM201 2.0 27.7 1.0
NB J:HEM201 2.0 23.7 1.0
NA J:HEM201 2.1 27.8 1.0
ND J:HEM201 2.1 25.5 1.0
SD J:MET52 2.3 24.8 1.0
SD H:MET52 2.4 24.9 1.0
C4C J:HEM201 3.0 30.7 1.0
C1D J:HEM201 3.0 25.4 1.0
C1B J:HEM201 3.1 26.8 1.0
C4A J:HEM201 3.1 29.6 1.0
C4B J:HEM201 3.1 23.1 1.0
C1C J:HEM201 3.1 28.4 1.0
C4D J:HEM201 3.1 31.5 1.0
C1A J:HEM201 3.1 26.1 1.0
CHD J:HEM201 3.3 27.6 1.0
CE J:MET52 3.4 24.8 1.0
CHB J:HEM201 3.4 23.7 1.0
CE H:MET52 3.4 30.5 1.0
CG J:MET52 3.4 25.6 1.0
CHC J:HEM201 3.5 26.4 1.0
CHA J:HEM201 3.5 26.4 1.0
CG H:MET52 3.6 25.7 1.0
CB J:MET52 4.2 23.9 1.0
C2D J:HEM201 4.2 30.1 1.0
C3C J:HEM201 4.2 23.9 1.0
CB H:MET52 4.2 23.4 1.0
C3B J:HEM201 4.3 24.4 1.0
C3D J:HEM201 4.3 25.7 1.0
C3A J:HEM201 4.3 26.8 1.0
C2C J:HEM201 4.3 28.1 1.0
C2B J:HEM201 4.3 25.9 1.0
C2A J:HEM201 4.3 26.6 1.0

Iron binding site 7 out of 7 in 7k5f

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Iron binding site 7 out of 7 in the 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of 1.90 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-50 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Fe201

b:38.2
occ:0.50
FE L:HEM201 0.0 38.2 0.5
ND L:HEM201 2.0 38.3 0.5
NA L:HEM201 2.0 38.3 0.5
NC L:HEM201 2.0 36.3 0.5
NB L:HEM201 2.0 36.2 0.5
SD L:MET52 2.4 34.5 1.0
C4D L:HEM201 3.0 39.8 0.5
C1A L:HEM201 3.0 39.8 0.5
C1C L:HEM201 3.0 38.0 0.5
C4B L:HEM201 3.0 38.0 0.5
C1D L:HEM201 3.1 38.8 0.5
C4A L:HEM201 3.1 38.8 0.5
C4C L:HEM201 3.1 34.9 0.5
C1B L:HEM201 3.1 34.9 0.5
CE L:MET52 3.3 36.2 1.0
CHA L:HEM201 3.3 35.0 0.5
CHC L:HEM201 3.4 40.0 0.5
CG L:MET52 3.5 32.0 1.0
CHD L:HEM201 3.5 36.8 0.5
CHB L:HEM201 3.5 36.8 0.5
C3D L:HEM201 4.2 37.5 0.5
C2A L:HEM201 4.2 37.5 0.5
CB L:MET52 4.2 35.7 1.0
C2C L:HEM201 4.3 39.2 0.5
C3B L:HEM201 4.3 39.2 0.5
C2D L:HEM201 4.3 39.2 0.5
C3A L:HEM201 4.3 39.2 0.5
C2B L:HEM201 4.3 36.4 0.5
C3C L:HEM201 4.3 36.3 0.5

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: Thu Dec 17 11:41:54 2020

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