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Iron in PDB 7r3e: Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl

Enzymatic activity of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl

All present enzymatic activity of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl:
3.1.2.32;

Protein crystallography data

The structure of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl, PDB code: 7r3e was solved by S.R.Borgert, S.Schmelz, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.54 / 3.46
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 159.651, 159.651, 288.743, 90, 90, 90
R / Rfree (%) 22.8 / 24.3

Other elements in 7r3e:

The structure of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl (pdb code 7r3e). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl, PDB code: 7r3e:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7r3e

Go back to Iron Binding Sites List in 7r3e
Iron binding site 1 out of 4 in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:196.7
occ:1.00
O A:HOH701 2.1 186.9 1.0
OD2 A:ASP73 2.2 193.5 1.0
OD2 A:ASP178 2.2 165.7 1.0
NE2 A:HIS74 2.3 176.8 1.0
NE2 A:HIS221 2.4 177.2 1.0
HD2 A:HIS74 2.9 219.9 1.0
CD2 A:HIS74 3.0 183.2 1.0
CG A:ASP178 3.0 156.3 1.0
HE1 A:HIS221 3.0 210.7 1.0
CE1 A:HIS221 3.1 175.6 1.0
OD1 A:ASP178 3.1 157.6 1.0
CG A:ASP73 3.3 202.8 1.0
FE A:FE602 3.3 171.0 1.0
CE1 A:HIS74 3.4 171.8 1.0
CD2 A:HIS221 3.6 169.2 1.0
HE1 A:HIS74 3.8 206.1 1.0
HE2 A:HIS69 3.8 197.9 1.0
OD1 A:ASP73 3.9 195.7 1.0
HD2 A:HIS221 3.9 203.1 1.0
HE1 A:HIS69 4.2 196.6 1.0
CG A:HIS74 4.2 178.6 1.0
HB2 A:ASP73 4.3 248.7 1.0
ND1 A:HIS221 4.3 168.2 1.0
CB A:ASP178 4.4 143.7 1.0
HE2 A:PHE276 4.4 260.7 1.0
ND1 A:HIS74 4.4 170.2 1.0
CB A:ASP73 4.4 207.3 1.0
NE2 A:HIS69 4.5 164.9 1.0
CG A:HIS221 4.6 164.5 1.0
HB3 A:ASP178 4.6 172.4 1.0
HD1 A:HIS71 4.7 222.8 0.6
HB2 A:ASP178 4.7 172.4 1.0
CE1 A:HIS69 4.7 163.9 1.0
HE1 A:HIS159 4.9 177.6 1.0
HB3 A:HIS71 4.9 264.8 0.6
O A:ASP73 4.9 194.2 1.0

Iron binding site 2 out of 4 in 7r3e

Go back to Iron Binding Sites List in 7r3e
Iron binding site 2 out of 4 in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe602

b:171.0
occ:1.00
HE2 A:HIS69 1.5 197.9 1.0
O A:HOH701 2.1 186.9 1.0
NE2 A:HIS159 2.2 151.4 1.0
OD2 A:ASP178 2.3 165.7 1.0
NE2 A:HIS69 2.3 164.9 1.0
ND1 A:HIS71 2.8 163.6 0.4
CE1 A:HIS159 3.0 148.0 1.0
HE1 A:HIS159 3.1 177.6 1.0
HB2 A:HIS71 3.2 257.6 0.4
CD2 A:HIS69 3.2 156.9 1.0
CD2 A:HIS159 3.3 146.7 1.0
HD2 A:HIS69 3.3 188.3 1.0
FE A:FE601 3.3 196.7 1.0
CE1 A:HIS69 3.3 163.9 1.0
CG A:ASP178 3.4 156.3 1.0
HB2 A:HIS71 3.4 264.8 0.6
HB2 A:ASP178 3.4 172.4 1.0
HB3 A:HIS71 3.5 264.8 0.6
HD2 A:HIS74 3.5 219.9 1.0
HD2 A:HIS159 3.5 176.1 1.0
HE1 A:HIS69 3.6 196.6 1.0
CG A:HIS71 3.6 174.0 0.4
CE1 A:HIS71 3.7 166.2 0.4
CB A:HIS71 3.8 214.7 0.4
CB A:HIS71 3.8 220.7 0.6
CB A:ASP178 3.9 143.7 1.0
HE1 A:HIS71 3.9 199.5 0.4
HB3 A:HIS71 3.9 257.6 0.4
CD2 A:HIS74 4.0 183.2 1.0
HD1 A:HIS71 4.0 222.8 0.6
HB3 A:ASP178 4.1 172.4 1.0
NE2 A:HIS74 4.1 176.8 1.0
ND1 A:HIS159 4.2 149.6 1.0
CG A:HIS71 4.3 183.2 0.6
ND1 A:HIS71 4.3 185.7 0.6
CG A:HIS159 4.3 147.1 1.0
OD2 A:ASP73 4.3 193.5 1.0
OD1 A:ASP73 4.3 195.7 1.0
CG A:HIS69 4.4 150.9 1.0
ND1 A:HIS69 4.4 158.1 1.0
OD1 A:ASP178 4.5 157.6 1.0
HD2 A:HIS163 4.6 164.5 1.0
HD2 A:PHE195 4.7 189.1 1.0
CG A:ASP73 4.7 202.8 1.0
CD2 A:HIS71 4.8 162.9 0.4
NE2 A:HIS71 4.8 161.3 0.4
H A:HIS71 4.9 231.3 0.6
H A:HIS71 4.9 231.3 0.4
HD1 A:HIS159 4.9 179.4 1.0
HE2 A:PHE195 5.0 200.4 1.0

Iron binding site 3 out of 4 in 7r3e

Go back to Iron Binding Sites List in 7r3e
Iron binding site 3 out of 4 in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:228.1
occ:1.00
O B:HOH701 2.1 211.2 1.0
OD2 B:ASP178 2.2 195.7 1.0
OD2 B:ASP73 2.2 224.1 1.0
NE2 B:HIS221 2.3 202.6 1.0
NE2 B:HIS74 2.4 243.4 1.0
HE1 B:HIS221 2.8 243.8 1.0
CE1 B:HIS221 2.9 203.2 1.0
CG B:ASP178 3.1 191.2 1.0
CD2 B:HIS74 3.2 246.3 1.0
OD1 B:ASP178 3.2 194.4 1.0
HD2 B:HIS74 3.3 295.6 1.0
CG B:ASP73 3.3 224.0 1.0
FE B:FE602 3.3 200.1 1.0
CE1 B:HIS74 3.5 220.1 1.0
CD2 B:HIS221 3.5 198.4 1.0
HE1 B:HIS74 3.7 264.1 1.0
OD1 B:ASP73 3.8 226.8 1.0
HD2 B:HIS221 3.9 238.1 1.0
ND1 B:HIS221 4.1 201.1 1.0
HE2 B:HIS69 4.2 266.6 1.0
HE1 B:HIS69 4.4 265.3 1.0
CG B:HIS221 4.4 196.6 1.0
HB2 B:ASP73 4.4 273.5 1.0
CG B:HIS74 4.4 223.6 1.0
HE2 B:PHE276 4.5 252.6 1.0
CB B:ASP178 4.5 170.9 1.0
CB B:ASP73 4.5 228.0 1.0
ND1 B:HIS74 4.5 217.7 1.0
HA3 B:GLY220 4.6 227.3 1.0
HE2 B:HIS159 4.6 222.5 1.0
HB2 B:ASP178 4.7 205.1 1.0
HD1 B:HIS221 4.8 241.3 1.0
HB3 B:ASP178 4.8 205.1 1.0
NE2 B:HIS69 4.8 222.2 1.0
CE1 B:HIS69 4.9 221.1 1.0

Iron binding site 4 out of 4 in 7r3e

Go back to Iron Binding Sites List in 7r3e
Iron binding site 4 out of 4 in the Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Fusion Construct of Pqse and Rhlr in Complex with the Synthetic Antagonist Mbtl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe602

b:200.1
occ:1.00
HE2 B:HIS159 1.5 222.5 1.0
HE2 B:HIS69 1.6 266.6 1.0
O B:HOH701 2.1 211.2 1.0
OD2 B:ASP178 2.2 195.7 1.0
NE2 B:HIS159 2.2 185.4 1.0
NE2 B:HIS69 2.4 222.2 1.0
ND1 B:HIS71 2.5 199.5 1.0
CE1 B:HIS159 3.1 174.9 1.0
HB2 B:ASP178 3.2 205.1 1.0
CD2 B:HIS159 3.2 175.0 1.0
CE1 B:HIS69 3.3 221.1 1.0
CG B:ASP178 3.3 191.2 1.0
CE1 B:HIS71 3.3 193.4 1.0
HE1 B:HIS159 3.3 209.9 1.0
FE B:FE601 3.3 228.1 1.0
HE1 B:HIS69 3.3 265.3 1.0
HE1 B:HIS71 3.3 232.1 1.0
HD2 B:HIS159 3.4 210.0 1.0
HB2 B:HIS71 3.5 255.9 1.0
CD2 B:HIS69 3.5 221.3 1.0
CG B:HIS71 3.6 209.7 1.0
HD2 B:HIS74 3.7 295.6 1.0
CB B:ASP178 3.7 170.9 1.0
HD2 B:HIS69 3.7 265.5 1.0
CB B:HIS71 3.9 213.3 1.0
HB3 B:ASP178 3.9 205.1 1.0
NE2 B:HIS74 4.0 243.4 1.0
CD2 B:HIS74 4.0 246.3 1.0
HB3 B:HIS71 4.0 255.9 1.0
ND1 B:HIS159 4.2 175.2 1.0
CG B:HIS159 4.3 170.2 1.0
OD1 B:ASP178 4.4 194.4 1.0
ND1 B:HIS69 4.4 216.1 1.0
NE2 B:HIS71 4.5 206.3 1.0
OD2 B:ASP73 4.5 224.1 1.0
OD1 B:ASP73 4.5 226.8 1.0
CG B:HIS69 4.6 209.9 1.0
HD2 B:HIS163 4.6 217.9 1.0
CD2 B:HIS71 4.6 206.9 1.0
HD2 B:PHE195 4.7 201.9 1.0
HE2 B:PHE195 4.9 194.4 1.0
HD13 B:LEU193 4.9 190.9 1.0
H B:ASP178 5.0 222.4 1.0
CG B:ASP73 5.0 224.0 1.0

Reference:

S.R.Borgert, S.Henke, F.Witzgall, S.Schmelz, S.Zur Lage, S.K.Hotop, S.Stephen, D.Lubken, J.Kruger, N.O.Gomez, M.Van Ham, L.Jansch, M.Kalesse, A.Pich, M.Bronstrup, S.Haussler, W.Blankenfeldt. Moonlighting Chaperone Activity of the Enzyme Pqse Contributes to Rhlr-Controlled Virulence of Pseudomonas Aeruginosa. Nat Commun V. 13 7402 2022.
ISSN: ESSN 2041-1723
PubMed: 36456567
DOI: 10.1038/S41467-022-35030-W
Page generated: Thu Aug 8 22:42:49 2024

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