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Iron in PDB 7k5g: 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28

Enzymatic activity of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28

All present enzymatic activity of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28:
1.16.3.1;

Protein crystallography data

The structure of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28, PDB code: 7k5g 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) 46.75 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 129.739, 194.791, 202.343, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 19.3

Other elements in 7k5g:

The structure of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 also contains other interesting chemical elements:

Potassium (K) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 (pdb code 7k5g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 7 binding sites of Iron where determined in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28, PDB code: 7k5g:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7;

Iron binding site 1 out of 7 in 7k5g

Go back to Iron Binding Sites List in 7k5g
Iron binding site 1 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe202

b:26.6
occ:1.00
FE A:HEM202 0.0 26.6 1.0
NB A:HEM202 2.0 24.8 1.0
ND A:HEM202 2.0 28.2 1.0
NA A:HEM202 2.0 25.0 1.0
NC A:HEM202 2.1 26.7 1.0
SD A:MET52 2.4 24.2 1.0
C4B A:HEM202 3.0 26.4 1.0
C1B A:HEM202 3.0 27.1 1.0
C4D A:HEM202 3.0 23.4 1.0
C1A A:HEM202 3.0 27.3 1.0
C1D A:HEM202 3.1 25.6 1.0
C1C A:HEM202 3.1 27.2 1.0
C4A A:HEM202 3.1 30.3 1.0
C4C A:HEM202 3.1 30.2 1.0
CE A:MET52 3.3 25.5 1.0
CHA A:HEM202 3.4 26.0 1.0
CHC A:HEM202 3.4 25.8 1.0
CHB A:HEM202 3.4 26.6 1.0
CHD A:HEM202 3.4 26.4 1.0
CG A:MET52 3.5 24.3 1.0
C3B A:HEM202 4.2 25.7 1.0
C2B A:HEM202 4.3 22.1 1.0
C3D A:HEM202 4.3 24.7 1.0
C2D A:HEM202 4.3 31.1 1.0
CB A:MET52 4.3 24.0 1.0
C2A A:HEM202 4.3 27.9 1.0
C3A A:HEM202 4.3 33.8 1.0
C3C A:HEM202 4.3 22.5 1.0
C2C A:HEM202 4.3 29.4 1.0

Iron binding site 2 out of 7 in 7k5g

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Iron binding site 2 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:27.7
occ:1.00
FE C:HEM201 0.0 27.7 1.0
NC C:HEM201 2.0 25.1 1.0
NB C:HEM201 2.1 25.6 1.0
NA C:HEM201 2.1 27.2 1.0
ND C:HEM201 2.1 26.4 1.0
SD C:MET52 2.4 23.8 1.0
SD I:MET52 2.4 23.5 1.0
C1C C:HEM201 3.0 29.0 1.0
C4B C:HEM201 3.0 23.6 1.0
C4D C:HEM201 3.1 28.1 1.0
C1A C:HEM201 3.1 31.3 1.0
C4C C:HEM201 3.1 26.7 1.0
C1D C:HEM201 3.1 27.9 1.0
C4A C:HEM201 3.1 25.6 1.0
C1B C:HEM201 3.1 23.8 1.0
CE C:MET52 3.3 21.4 1.0
CE I:MET52 3.4 23.8 1.0
CHC C:HEM201 3.4 28.0 1.0
CHA C:HEM201 3.4 29.8 1.0
CG C:MET52 3.4 21.2 1.0
CHD C:HEM201 3.4 27.1 1.0
CHB C:HEM201 3.5 23.9 1.0
CG I:MET52 3.5 20.8 1.0
CB C:MET52 4.2 19.8 1.0
CB I:MET52 4.2 21.2 1.0
C2C C:HEM201 4.3 26.5 1.0
C3B C:HEM201 4.3 25.0 1.0
C3D C:HEM201 4.3 28.7 1.0
C3C C:HEM201 4.3 24.8 1.0
C2A C:HEM201 4.3 32.4 1.0
C2D C:HEM201 4.3 26.4 1.0
C3A C:HEM201 4.3 23.5 1.0
C2B C:HEM201 4.3 26.5 1.0

Iron binding site 3 out of 7 in 7k5g

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Iron binding site 3 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe202

b:25.8
occ:0.50
FE D:HEM202 0.0 25.8 0.5
NC D:HEM202 2.0 25.6 0.5
NB D:HEM202 2.0 25.5 0.5
ND D:HEM202 2.0 26.1 0.5
NA D:HEM202 2.1 26.2 0.5
SD D:MET52 2.4 23.8 1.0
C1C D:HEM202 3.0 25.2 0.5
C4D D:HEM202 3.0 25.6 0.5
C4B D:HEM202 3.0 25.4 0.5
C1A D:HEM202 3.0 25.6 0.5
C4C D:HEM202 3.1 24.4 0.5
C1D D:HEM202 3.1 26.9 0.5
C1B D:HEM202 3.1 24.5 0.5
C4A D:HEM202 3.1 27.0 0.5
CE D:MET52 3.3 25.5 1.0
CHC D:HEM202 3.4 26.6 0.5
CHA D:HEM202 3.4 26.7 0.5
CHD D:HEM202 3.4 23.0 0.5
CHB D:HEM202 3.5 23.0 0.5
CG D:MET52 3.5 22.7 1.0
C2C D:HEM202 4.2 26.2 0.5
C3D D:HEM202 4.3 27.9 0.5
C3C D:HEM202 4.3 25.1 0.5
CB D:MET52 4.3 23.7 1.0
C3B D:HEM202 4.3 27.2 0.5
C2A D:HEM202 4.3 28.0 0.5
C2B D:HEM202 4.3 24.6 0.5
C2D D:HEM202 4.3 26.9 0.5
C3A D:HEM202 4.3 26.9 0.5

Iron binding site 4 out of 7 in 7k5g

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Iron binding site 4 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe201

b:23.9
occ:1.00
FE E:HEM201 0.0 23.9 1.0
NA E:HEM201 2.0 24.3 1.0
NB E:HEM201 2.0 20.5 1.0
ND E:HEM201 2.0 24.9 1.0
NC E:HEM201 2.1 24.2 1.0
SD E:MET52 2.3 22.9 1.0
SD B:MET52 2.4 22.6 1.0
C4D E:HEM201 3.1 24.1 1.0
C1A E:HEM201 3.1 25.9 1.0
C4A E:HEM201 3.1 23.4 1.0
C4B E:HEM201 3.1 24.8 1.0
C1D E:HEM201 3.1 23.1 1.0
C1B E:HEM201 3.1 27.0 1.0
C4C E:HEM201 3.1 25.4 1.0
C1C E:HEM201 3.1 22.4 1.0
CE E:MET52 3.3 22.0 1.0
CE B:MET52 3.4 27.4 1.0
CHA E:HEM201 3.4 23.3 1.0
CHC E:HEM201 3.4 25.2 1.0
CG E:MET52 3.4 22.9 1.0
CHB E:HEM201 3.4 25.1 1.0
CHD E:HEM201 3.4 23.3 1.0
CG B:MET52 3.5 22.8 1.0
CB E:MET52 4.2 23.1 1.0
CB B:MET52 4.2 21.3 1.0
C3A E:HEM201 4.3 29.2 1.0
C3D E:HEM201 4.3 28.0 1.0
C3B E:HEM201 4.3 20.2 1.0
C2A E:HEM201 4.3 29.5 1.0
C2D E:HEM201 4.3 26.3 1.0
C3C E:HEM201 4.3 22.4 1.0
C2C E:HEM201 4.3 23.8 1.0
C2B E:HEM201 4.3 27.4 1.0

Iron binding site 5 out of 7 in 7k5g

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Iron binding site 5 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:26.6
occ:1.00
FE H:HEM201 0.0 26.6 1.0
NA H:HEM201 2.0 24.1 1.0
NB H:HEM201 2.0 28.7 1.0
NC H:HEM201 2.0 23.4 1.0
ND H:HEM201 2.0 27.1 1.0
SD H:MET52 2.4 22.7 1.0
SD J:MET52 2.4 22.4 1.0
C4A H:HEM201 3.0 28.0 1.0
C1A H:HEM201 3.0 23.2 1.0
C4B H:HEM201 3.0 26.1 1.0
C4D H:HEM201 3.1 25.3 1.0
C4C H:HEM201 3.1 25.4 1.0
C1C H:HEM201 3.1 23.8 1.0
C1B H:HEM201 3.1 25.3 1.0
C1D H:HEM201 3.1 27.2 1.0
CE H:MET52 3.2 23.4 1.0
CE J:MET52 3.2 22.6 1.0
CHA H:HEM201 3.4 19.5 1.0
CHB H:HEM201 3.4 22.9 1.0
CHC H:HEM201 3.4 23.1 1.0
CHD H:HEM201 3.4 22.5 1.0
CG J:MET52 3.5 20.5 1.0
CG H:MET52 3.5 20.5 1.0
CB J:MET52 4.2 24.0 1.0
C2A H:HEM201 4.2 26.1 1.0
C3A H:HEM201 4.2 32.6 1.0
CB H:MET52 4.3 23.5 1.0
C3B H:HEM201 4.3 27.5 1.0
C3D H:HEM201 4.3 26.7 1.0
C2C H:HEM201 4.3 22.9 1.0
C2D H:HEM201 4.3 24.1 1.0
C3C H:HEM201 4.3 25.5 1.0
C2B H:HEM201 4.3 28.1 1.0

Iron binding site 6 out of 7 in 7k5g

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Iron binding site 6 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe201

b:26.2
occ:1.00
FE K:HEM201 0.0 26.2 1.0
NC K:HEM201 2.0 24.6 1.0
NA K:HEM201 2.0 28.8 1.0
NB K:HEM201 2.0 24.7 1.0
ND K:HEM201 2.1 22.4 1.0
SD F:MET52 2.3 21.6 1.0
SD K:MET52 2.4 23.3 1.0
C4B K:HEM201 3.0 24.2 1.0
C1C K:HEM201 3.0 25.0 1.0
C4C K:HEM201 3.0 27.2 1.0
C1A K:HEM201 3.0 26.9 1.0
C4A K:HEM201 3.1 23.6 1.0
C4D K:HEM201 3.1 25.4 1.0
C1D K:HEM201 3.1 23.5 1.0
C1B K:HEM201 3.1 24.3 1.0
CE F:MET52 3.2 21.6 1.0
CE K:MET52 3.3 23.7 1.0
CHC K:HEM201 3.4 24.1 1.0
CHA K:HEM201 3.4 22.4 1.0
CG K:MET52 3.4 19.6 1.0
CHD K:HEM201 3.4 25.8 1.0
CHB K:HEM201 3.5 25.4 1.0
CG F:MET52 3.5 20.3 1.0
CB K:MET52 4.2 23.4 1.0
CB F:MET52 4.2 22.5 1.0
C2C K:HEM201 4.2 25.4 1.0
C3C K:HEM201 4.2 26.7 1.0
C3B K:HEM201 4.3 24.2 1.0
C2A K:HEM201 4.3 27.6 1.0
C3A K:HEM201 4.3 25.5 1.0
C3D K:HEM201 4.3 25.0 1.0
C2D K:HEM201 4.3 29.5 1.0
C2B K:HEM201 4.3 25.4 1.0

Iron binding site 7 out of 7 in 7k5g

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Iron binding site 7 out of 7 in the 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of 1.95 A Resolution Structure of Wt Bfrb From Pseudomonas Aeruginosa in Complex with A Protein-Protein Interaction Inhibitor Km-5-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Fe201

b:24.9
occ:0.50
FE L:HEM201 0.0 24.9 0.5
NA L:HEM201 2.0 25.7 0.5
NB L:HEM201 2.0 25.9 0.5
ND L:HEM201 2.1 25.7 0.5
NC L:HEM201 2.1 25.6 0.5
SD L:MET52 2.4 23.8 1.0
C1B L:HEM201 3.0 24.2 0.5
C4A L:HEM201 3.0 26.1 0.5
C1A L:HEM201 3.0 27.4 0.5
C4B L:HEM201 3.1 24.9 0.5
C4D L:HEM201 3.1 27.4 0.5
C1D L:HEM201 3.1 25.9 0.5
C1C L:HEM201 3.1 24.9 0.5
C4C L:HEM201 3.1 24.6 0.5
CE L:MET52 3.2 27.6 1.0
CHB L:HEM201 3.4 27.4 0.5
CHA L:HEM201 3.4 22.9 0.5
CHC L:HEM201 3.5 22.7 0.5
CHD L:HEM201 3.5 27.0 0.5
CG L:MET52 3.6 28.1 1.0
C2B L:HEM201 4.2 24.1 0.5
C3A L:HEM201 4.2 25.3 0.5
C2A L:HEM201 4.2 27.2 0.5
C3B L:HEM201 4.3 24.0 0.5
C3D L:HEM201 4.3 27.1 0.5
C2D L:HEM201 4.3 25.2 0.5
C2C L:HEM201 4.3 24.5 0.5
C3C L:HEM201 4.3 23.0 0.5
CB L:MET52 4.3 20.4 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: Thu Aug 8 06:23:58 2024

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