Iron in PDB 8b4a: Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl

All present enzymatic activity of Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl:
3.1.2.32;

The structure of Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl, PDB code: 8b4a was solved by S.R.Borgert, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.52 / 3.06
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	159.875, 159.875, 285.731, 90, 90, 90
R / Rfree (%)	25.8 / 27.8

The binding sites of Iron atom in the Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl (pdb code 8b4a). 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 Autoinducer C4-Hsl, PDB code: 8b4a:
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 Autoinducer C4-Hsl


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 Autoinducer C4-Hsl within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:120.2 occ:1.00 OD2 A:ASP178 2.1 124.5 1.0 O A:HOH701 2.2 133.2 1.0 OD2 A:ASP73 2.2 123.5 1.0 NE2 A:HIS74 2.3 110.0 1.0 NE2 A:HIS221 2.3 110.1 1.0 CG A:ASP178 2.9 104.6 1.0 OD1 A:ASP178 3.0 102.0 1.0 CD2 A:HIS74 3.1 111.3 1.0 CE1 A:HIS221 3.1 111.5 1.0 HE1 A:HIS221 3.1 133.8 1.0 HD2 A:HIS74 3.2 133.6 1.0 CG A:ASP73 3.3 125.8 1.0 CE1 A:HIS74 3.3 106.1 1.0 FE A:FE602 3.4 110.5 1.0 CD2 A:HIS221 3.4 108.9 1.0 HE1 A:HIS74 3.6 127.3 1.0 HE2 A:HIS69 3.7 126.0 1.0 HD2 A:HIS221 3.7 130.7 1.0 OD1 A:ASP73 3.9 125.2 1.0 HE1 A:HIS69 4.2 124.0 1.0 CB A:ASP178 4.3 99.3 1.0 ND1 A:HIS221 4.3 110.8 1.0 CG A:HIS74 4.3 110.5 1.0 NE2 A:HIS69 4.4 105.0 1.0 HB2 A:ASP73 4.4 153.7 1.0 ND1 A:HIS74 4.4 105.2 1.0 HE2 A:PHE276 4.5 187.9 1.0 CG A:HIS221 4.5 105.5 1.0 CB A:ASP73 4.5 128.1 1.0 HB3 A:ASP178 4.5 119.2 1.0 O A:HOH708 4.5 102.0 1.0 HB2 A:ASP178 4.5 119.2 1.0 CE1 A:HIS69 4.6 103.3 1.0 HE1 A:HIS159 4.9 119.4 1.0 HD13 A:LEU193 4.9 117.0 1.0 HA3 A:GLY220 5.0 113.8 1.0 HB2 A:HIS71 5.0 134.6 1.0 O A:ASP73 5.0 119.5 1.0 NE2 A:HIS159 5.0 101.8 1.0

Iron binding site 2 out of 4 in the Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl


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 Autoinducer C4-Hsl within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:110.5 occ:1.00 HE2 A:HIS69 1.6 126.0 1.0 O A:HOH701 2.1 133.2 1.0 NE2 A:HIS159 2.2 101.8 1.0 ND1 A:HIS71 2.3 105.1 1.0 NE2 A:HIS69 2.3 105.0 1.0 OD2 A:ASP178 2.3 124.5 1.0 CD2 A:HIS69 3.1 104.6 1.0 CE1 A:HIS159 3.1 99.5 1.0 HB2 A:HIS71 3.1 134.6 1.0 CD2 A:HIS159 3.2 99.5 1.0 HD2 A:HIS69 3.2 125.6 1.0 CE1 A:HIS71 3.2 104.0 1.0 HE1 A:HIS159 3.3 119.4 1.0 CG A:HIS71 3.3 108.2 1.0 CE1 A:HIS69 3.3 103.3 1.0 HE1 A:HIS71 3.3 124.8 1.0 HD2 A:HIS159 3.4 119.4 1.0 HB2 A:ASP178 3.4 119.2 1.0 FE A:FE601 3.4 120.2 1.0 CG A:ASP178 3.4 104.6 1.0 HE1 A:HIS69 3.6 124.0 1.0 HD2 A:HIS74 3.6 133.6 1.0 CB A:HIS71 3.6 112.2 1.0 HB3 A:HIS71 3.7 134.6 1.0 CB A:ASP178 3.8 99.3 1.0 CD2 A:HIS74 4.0 111.3 1.0 HB3 A:ASP178 4.0 119.2 1.0 NE2 A:HIS74 4.1 110.0 1.0 ND1 A:HIS159 4.2 96.5 1.0 OD1 A:ASP73 4.2 125.2 1.0 CG A:HIS69 4.3 100.6 1.0 CG A:HIS159 4.3 97.0 1.0 ND1 A:HIS69 4.3 99.1 1.0 OD2 A:ASP73 4.3 123.5 1.0 NE2 A:HIS71 4.3 106.4 1.0 CD2 A:HIS71 4.4 108.5 1.0 HD2 A:HIS163 4.5 115.5 1.0 OD1 A:ASP178 4.5 102.0 1.0 CG A:ASP73 4.7 125.8 1.0 HD2 A:PHE195 4.8 123.6 1.0 H A:HIS71 4.8 129.5 1.0 HD1 A:HIS159 5.0 115.8 1.0

Iron binding site 3 out of 4 in the Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl


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 Autoinducer C4-Hsl within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:215.0 occ:1.00 HE2 B:HIS74 1.7 210.6 1.0 OD2 B:ASP73 2.1 165.7 1.0 O B:HOH701 2.1 174.4 1.0 OD2 B:ASP178 2.1 166.6 1.0 NE2 B:HIS74 2.3 175.5 1.0 NE2 B:HIS221 2.3 185.8 1.0 CG B:ASP178 2.9 163.9 1.0 HE1 B:HIS221 2.9 204.7 1.0 OD1 B:ASP178 2.9 162.7 1.0 CE1 B:HIS221 3.0 170.6 1.0 CD2 B:HIS74 3.0 163.1 1.0 HD2 B:HIS74 3.0 195.7 1.0 CG B:ASP73 3.2 159.5 1.0 CE1 B:HIS74 3.4 160.3 1.0 FE B:FE602 3.4 142.9 1.0 CD2 B:HIS221 3.5 186.2 1.0 OD1 B:ASP73 3.7 156.0 1.0 HE1 B:HIS74 3.7 192.4 1.0 HD2 B:HIS221 3.8 223.5 1.0 CG B:HIS74 4.1 157.8 1.0 ND1 B:HIS221 4.2 172.6 1.0 HB2 B:ASP73 4.3 188.2 1.0 ND1 B:HIS74 4.3 157.5 1.0 HE1 B:HIS69 4.3 176.1 1.0 CB B:ASP178 4.3 139.3 1.0 HA3 B:GLY220 4.3 201.1 1.0 CB B:ASP73 4.4 156.8 1.0 HE2 B:HIS69 4.4 183.5 1.0 CG B:HIS221 4.4 170.5 1.0 HB2 B:ASP178 4.6 167.2 1.0 HB3 B:ASP178 4.7 167.2 1.0 HE2 B:PHE276 4.8 199.3 1.0 HD1 B:HIS221 4.8 207.1 1.0 HB3 B:ASP73 4.9 188.2 1.0 CE1 B:HIS69 4.9 146.8 1.0 NE2 B:HIS69 5.0 152.9 1.0

Iron binding site 4 out of 4 in the Nativ Complex of Pqse and Rhlr with Autoinducer C4-Hsl


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 Autoinducer C4-Hsl within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:142.9 occ:1.00 HE2 B:HIS69 1.6 183.5 1.0 O B:HOH701 2.0 174.4 1.0 ND1 B:HIS71 2.2 137.6 1.0 OD2 B:ASP178 2.3 166.6 1.0 NE2 B:HIS159 2.3 135.5 1.0 NE2 B:HIS69 2.4 152.9 1.0 CE1 B:HIS71 3.0 135.2 1.0 HE1 B:HIS71 3.1 162.3 1.0 HE1 B:HIS69 3.1 176.1 1.0 CE1 B:HIS69 3.1 146.8 1.0 HD2 B:HIS74 3.1 195.7 1.0 CD2 B:HIS159 3.2 133.8 1.0 CG B:HIS71 3.3 140.7 1.0 CE1 B:HIS159 3.3 132.1 1.0 HD2 B:HIS159 3.3 160.6 1.0 HB2 B:ASP178 3.4 167.2 1.0 CG B:ASP178 3.4 163.9 1.0 HB2 B:HIS71 3.4 179.4 1.0 FE B:FE601 3.4 215.0 1.0 HE1 B:HIS159 3.5 158.5 1.0 CD2 B:HIS69 3.5 150.0 1.0 CB B:HIS71 3.7 149.5 1.0 HD2 B:HIS69 3.8 180.0 1.0 HB3 B:HIS71 3.8 179.4 1.0 CB B:ASP178 3.8 139.3 1.0 CD2 B:HIS74 3.9 163.1 1.0 HB3 B:ASP178 4.0 167.2 1.0 OD1 B:ASP73 4.1 156.0 1.0 HE2 B:HIS74 4.1 210.6 1.0 NE2 B:HIS71 4.1 135.6 1.0 OD2 B:ASP73 4.3 165.7 1.0 CD2 B:HIS71 4.3 138.4 1.0 CG B:HIS159 4.3 129.2 1.0 ND1 B:HIS69 4.3 137.3 1.0 ND1 B:HIS159 4.3 128.4 1.0 NE2 B:HIS74 4.4 175.5 1.0 OD1 B:ASP178 4.4 162.7 1.0 CG B:HIS69 4.5 137.3 1.0 HD2 B:HIS163 4.5 157.9 1.0 CG B:ASP73 4.6 159.5 1.0 HD2 B:PHE195 4.8 150.3 1.0 HE2 B:HIS71 4.9 162.7 1.0 HE2 B:PHE195 5.0 150.8 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