Iron in PDB 7r3j: Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl

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

The structure of Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl, PDB code: 7r3j 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)	47.47 / 3.06
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	159.256, 159.256, 284.1, 90, 90, 90
R / Rfree (%)	26.9 / 28.9

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

Bromine

(Br)

2 atoms

The binding sites of Iron atom in the Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl (pdb code 7r3j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl, PDB code: 7r3j:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Nativ Complex of Pqse and Rhlr 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 Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:164.1 occ:1.00 O A:HOH701 2.1 145.5 1.0 OD2 A:ASP178 2.1 99.8 1.0 OD2 A:ASP73 2.2 132.0 1.0 NE2 A:HIS74 2.3 119.8 1.0 NE2 A:HIS221 2.4 106.9 1.0 HD2 A:HIS74 2.9 140.8 1.0 CG A:ASP178 2.9 100.1 1.0 CD2 A:HIS74 2.9 116.0 1.0 OD1 A:ASP178 3.0 100.2 1.0 HE1 A:HIS221 3.1 136.2 1.0 CE1 A:HIS221 3.1 112.2 1.0 FE A:FE602 3.3 143.9 1.0 CG A:ASP73 3.3 130.1 1.0 CE1 A:HIS74 3.5 107.6 1.0 CD2 A:HIS221 3.6 101.4 1.0 HE1 A:HIS74 3.8 130.8 1.0 OD1 A:ASP73 3.9 126.1 1.0 HD2 A:HIS221 3.9 123.3 1.0 HE1 A:HIS69 4.1 124.3 1.0 CG A:HIS74 4.2 106.0 1.0 HB2 A:ASP73 4.3 158.2 1.0 CB A:ASP178 4.4 92.0 1.0 ND1 A:HIS221 4.4 106.4 1.0 NE2 A:HIS69 4.4 105.2 1.0 ND1 A:HIS74 4.4 100.0 1.0 CB A:ASP73 4.5 130.5 1.0 HE2 A:PHE276 4.5 205.2 1.0 HB3 A:ASP178 4.6 112.0 1.0 CE1 A:HIS69 4.6 102.3 1.0 CG A:HIS221 4.6 99.7 1.0 HB2 A:ASP178 4.6 112.0 1.0 HE1 A:HIS159 4.9 112.5 1.0 O A:ASP73 4.9 122.8 1.0 HB2 A:HIS71 5.0 127.7 1.0

Iron binding site 2 out of 4 in the Nativ Complex of Pqse and Rhlr 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 Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:143.9 occ:1.00 O A:HOH701 2.0 145.5 1.0 OD2 A:ASP178 2.2 99.8 1.0 NE2 A:HIS159 2.3 95.6 1.0 NE2 A:HIS69 2.3 105.2 1.0 ND1 A:HIS71 2.7 99.6 1.0 CE1 A:HIS159 3.1 92.4 1.0 HB2 A:HIS71 3.1 127.7 1.0 CD2 A:HIS69 3.2 101.2 1.0 HE1 A:HIS159 3.2 112.5 1.0 FE A:FE601 3.3 164.1 1.0 CD2 A:HIS159 3.3 92.0 1.0 HD2 A:HIS69 3.3 123.1 1.0 CE1 A:HIS69 3.3 102.3 1.0 CG A:ASP178 3.3 100.1 1.0 HB2 A:ASP178 3.4 112.0 1.0 HD2 A:HIS159 3.5 112.1 1.0 HD2 A:HIS74 3.5 140.8 1.0 HE1 A:HIS69 3.5 124.3 1.0 CG A:HIS71 3.6 103.0 1.0 CE1 A:HIS71 3.6 98.4 1.0 CB A:HIS71 3.7 105.1 1.0 HE1 A:HIS71 3.8 119.7 1.0 CB A:ASP178 3.8 92.0 1.0 HB3 A:HIS71 3.8 127.7 1.0 CD2 A:HIS74 4.0 116.0 1.0 HB3 A:ASP178 4.0 112.0 1.0 NE2 A:HIS74 4.2 119.8 1.0 ND1 A:HIS159 4.2 88.4 1.0 OD2 A:ASP73 4.2 132.0 1.0 OD1 A:ASP73 4.3 126.1 1.0 CG A:HIS69 4.4 96.0 1.0 CG A:HIS159 4.4 87.5 1.0 ND1 A:HIS69 4.4 96.1 1.0 OD1 A:ASP178 4.4 100.2 1.0 HD2 A:HIS163 4.5 101.7 1.0 CG A:ASP73 4.7 130.1 1.0 CD2 A:HIS71 4.7 102.1 1.0 HD2 A:PHE195 4.7 120.6 1.0 NE2 A:HIS71 4.7 101.3 1.0 H A:HIS71 4.9 121.1 1.0 HE2 A:PHE195 5.0 119.6 1.0 HD1 A:HIS159 5.0 107.7 1.0

Iron binding site 3 out of 4 in the Nativ Complex of Pqse and Rhlr 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 Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:209.4 occ:1.00 HE1 B:HIS74 1.7 206.3 1.0 O B:HOH701 2.0 155.9 1.0 CE1 B:HIS74 2.1 170.6 1.0 OD2 B:ASP73 2.2 164.3 1.0 OD2 B:ASP178 2.3 176.9 1.0 NE2 B:HIS221 2.5 161.8 1.0 NE2 B:HIS74 2.7 162.4 1.0 HE2 B:HIS74 2.8 196.5 1.0 HE1 B:HIS221 2.9 186.8 1.0 CE1 B:HIS221 3.0 154.3 1.0 ND1 B:HIS74 3.0 166.1 1.0 CG B:ASP178 3.0 140.1 1.0 OD1 B:ASP178 3.0 140.6 1.0 CG B:ASP73 3.3 161.8 1.0 FE B:FE602 3.5 152.8 1.0 CD2 B:HIS221 3.6 152.3 1.0 CD2 B:HIS74 3.8 161.7 1.0 CG B:HIS74 3.9 161.6 1.0 OD1 B:ASP73 4.0 156.7 1.0 HD2 B:HIS221 4.0 184.4 1.0 ND1 B:HIS221 4.1 151.0 1.0 HE1 B:HIS69 4.1 175.7 1.0 HA3 B:GLY220 4.1 172.0 1.0 HB2 B:ASP73 4.2 197.3 1.0 CB B:ASP73 4.4 163.1 1.0 CG B:HIS221 4.5 148.1 1.0 CB B:ASP178 4.5 127.0 1.0 HD2 B:HIS74 4.5 195.7 1.0 HE2 B:HIS69 4.6 194.6 1.0 HB2 B:ASP178 4.7 154.1 1.0 HD1 B:HIS221 4.8 182.9 1.0 O B:ASP73 4.8 167.7 1.0 CE1 B:HIS69 4.9 145.0 1.0 HE2 B:PHE276 4.9 185.6 1.0 HB3 B:ASP178 4.9 154.1 1.0

Iron binding site 4 out of 4 in the Nativ Complex of Pqse and Rhlr 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 Nativ Complex of Pqse and Rhlr with the Synthetic Antagonist Mbtl within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:152.8 occ:1.00 HE2 B:HIS69 1.8 194.6 1.0 O B:HOH701 2.0 155.9 1.0 OD2 B:ASP178 2.2 176.9 1.0 NE2 B:HIS159 2.3 130.9 1.0 NE2 B:HIS69 2.5 160.8 1.0 ND1 B:HIS71 2.6 141.2 1.0 HE1 B:HIS69 2.9 175.7 1.0 CE1 B:HIS69 3.0 145.0 1.0 CD2 B:HIS159 3.2 128.5 1.0 CE1 B:HIS159 3.3 123.9 1.0 CE1 B:HIS71 3.3 133.3 1.0 HB2 B:ASP178 3.3 154.1 1.0 CG B:ASP178 3.3 140.1 1.0 HD2 B:HIS159 3.3 155.8 1.0 HE1 B:HIS71 3.4 161.6 1.0 HE1 B:HIS159 3.5 150.3 1.0 FE B:FE601 3.5 209.4 1.0 HE1 B:HIS74 3.6 206.3 1.0 HB2 B:HIS71 3.6 181.3 1.0 CG B:HIS71 3.6 145.2 1.0 CD2 B:HIS69 3.7 152.8 1.0 CB B:ASP178 3.8 127.0 1.0 ND1 B:HIS74 3.9 166.1 1.0 CB B:HIS71 4.0 149.8 1.0 HB3 B:ASP178 4.0 154.1 1.0 HD2 B:HIS69 4.0 185.0 1.0 CE1 B:HIS74 4.1 170.6 1.0 HB3 B:HIS71 4.1 181.3 1.0 ND1 B:HIS69 4.3 139.8 1.0 ND1 B:HIS159 4.3 120.4 1.0 CG B:HIS159 4.3 122.5 1.0 OD2 B:ASP73 4.4 164.3 1.0 OD1 B:ASP178 4.4 140.6 1.0 NE2 B:HIS71 4.4 135.2 1.0 OD1 B:ASP73 4.5 156.7 1.0 HD2 B:HIS163 4.6 149.1 1.0 CD2 B:HIS71 4.6 142.9 1.0 CG B:HIS69 4.6 140.8 1.0 HD2 B:PHE195 4.7 129.7 1.0 CG B:ASP73 4.9 161.8 1.0 HE2 B:PHE195 5.0 129.8 1.0

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