Iron in PDB 7kgx: Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide

All present enzymatic activity of Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide:
3.1.2.32;

The structure of Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide, PDB code: 7kgx was solved by P.D.Jeffrey, I.R.Taylor, B.L.Bassler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.885, 60.885, 146.601, 90, 90, 120
R / Rfree (%)	17.5 / 22.1

The binding sites of Iron atom in the Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide (pdb code 7kgx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide, PDB code: 7kgx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:34.7 occ:1.00 O A:HOH641 1.9 28.7 1.0 NE2 A:HIS159 2.2 35.9 1.0 ND1 A:HIS71 2.3 33.8 1.0 NE2 A:HIS69 2.3 34.0 1.0 O A:HOH671 2.3 46.3 1.0 OD2 A:ASP178 2.4 31.1 1.0 CD2 A:HIS159 3.1 33.4 1.0 CE1 A:HIS159 3.1 38.5 1.0 CE1 A:HIS71 3.2 38.8 1.0 CE1 A:HIS69 3.2 29.8 1.0 CD2 A:HIS69 3.2 33.4 1.0 CG A:HIS71 3.3 40.8 1.0 FE A:FE502 3.3 33.1 1.0 CG A:ASP178 3.4 34.0 1.0 CB A:HIS71 3.6 35.7 1.0 NE2 A:HIS74 3.8 35.5 1.0 CB A:ASP178 3.8 34.0 1.0 CD2 A:HIS74 3.9 33.1 1.0 O A:HOH601 4.1 34.3 1.0 ND1 A:HIS159 4.2 36.2 1.0 CG A:HIS159 4.3 33.9 1.0 NE2 A:HIS71 4.3 38.5 1.0 ND1 A:HIS69 4.4 32.9 1.0 CD2 A:HIS71 4.4 36.7 1.0 CG A:HIS69 4.4 31.4 1.0 OD1 A:ASP73 4.5 33.3 1.0 OD1 A:ASP178 4.5 28.8 1.0 C5 A:WE1503 4.6 54.7 0.8 OD2 A:ASP73 4.7 36.1 1.0 CE1 A:HIS74 4.8 30.5 1.0 CG A:HIS74 4.9 34.5 1.0

Iron binding site 2 out of 2 in the Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Pqs Response Protein Pqse in Complex with 4-(3-(2-Methyl- 2-Morpholinobutyl)Ureido)-N-(Thiazol-2-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:33.1 occ:1.00 O A:HOH601 2.1 34.3 1.0 NE2 A:HIS74 2.1 35.5 1.0 O A:HOH641 2.2 28.7 1.0 OD2 A:ASP73 2.2 36.1 1.0 NE2 A:HIS221 2.2 32.9 1.0 OD2 A:ASP178 2.2 31.1 1.0 CD2 A:HIS74 3.0 33.1 1.0 CE1 A:HIS221 3.1 35.0 1.0 CE1 A:HIS74 3.1 30.5 1.0 CG A:ASP178 3.2 34.0 1.0 CG A:ASP73 3.2 34.8 1.0 O A:HOH671 3.3 46.3 1.0 CD2 A:HIS221 3.3 32.2 1.0 FE A:FE501 3.3 34.7 1.0 OD1 A:ASP178 3.4 28.8 1.0 OD1 A:ASP73 3.6 33.3 1.0 ND1 A:HIS74 4.2 32.8 1.0 CG A:HIS74 4.2 34.5 1.0 ND1 A:HIS221 4.2 33.5 1.0 N1 A:WE1503 4.3 55.0 0.8 CG A:HIS221 4.4 29.3 1.0 NE2 A:HIS69 4.5 34.0 1.0 CB A:ASP73 4.5 37.6 1.0 CB A:ASP178 4.6 34.0 1.0 CE1 A:HIS69 4.6 29.8 1.0 N A:WE1503 4.8 58.8 0.8 C1 A:WE1503 4.9 58.3 0.8 NE2 A:HIS159 4.9 35.9 1.0

I.R.Taylor, J.E.Paczkowski, P.D.Jeffrey, B.R.Henke, C.D.Smith, B.L.Bassler. Inhibitor Mimetic Mutations in the Pseudomonas Aeruginosa Pqse Enzyme Reveal A Protein-Protein Interaction with the Quorum-Sensing Receptor Rhlr That Is Vital For Virulence Factor Production. Acs Chem.Biol. V. 16 740 2021.
ISSN: ESSN 1554-8937
PubMed: 33793200
DOI: 10.1021/ACSCHEMBIO.1C00049