Iron in PDB 7kgw: Structure of Pqs Response Protein Pqse in Complex N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide

All present enzymatic activity of Structure of Pqs Response Protein Pqse in Complex N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide:
3.1.2.32;

The structure of Structure of Pqs Response Protein Pqse in Complex N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide, PDB code: 7kgw 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)	29.72 / 1.99
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.712, 60.712, 146.205, 90, 90, 120
R / Rfree (%)	16.5 / 21.4

The binding sites of Iron atom in the Structure of Pqs Response Protein Pqse in Complex N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide (pdb code 7kgw). 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 N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide, PDB code: 7kgw:
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 N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide


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 N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:31.2 occ:1.00 O A:HOH624 2.0 28.2 1.0 NE2 A:HIS159 2.1 32.2 1.0 NE2 A:HIS69 2.3 31.6 1.0 ND1 A:HIS71 2.3 28.6 1.0 O A:HOH619 2.3 50.8 1.0 OD2 A:ASP178 2.4 28.9 1.0 CE1 A:HIS159 3.1 36.4 1.0 CD2 A:HIS159 3.1 29.1 1.0 CD2 A:HIS69 3.2 33.6 1.0 CE1 A:HIS71 3.2 37.3 1.0 CE1 A:HIS69 3.3 33.2 1.0 CG A:HIS71 3.3 35.6 1.0 FE A:FE502 3.4 30.4 1.0 CG A:ASP178 3.4 32.7 1.0 CB A:HIS71 3.6 32.5 1.0 CD2 A:HIS74 3.9 27.8 1.0 CB A:ASP178 3.9 29.8 1.0 NE2 A:HIS74 3.9 30.8 1.0 N3 A:WDY503 4.0 38.0 0.8 N4 A:WDY503 4.1 28.9 0.8 ND1 A:HIS159 4.2 32.8 1.0 CG A:HIS159 4.3 31.8 1.0 NE2 A:HIS71 4.4 34.5 1.0 ND1 A:HIS69 4.4 32.3 1.0 CG A:HIS69 4.4 32.4 1.0 CD2 A:HIS71 4.4 35.0 1.0 OD1 A:ASP73 4.4 28.2 1.0 OD1 A:ASP178 4.5 29.9 1.0 OD2 A:ASP73 4.7 30.1 1.0 N A:WDY503 4.8 62.1 0.8 C9 A:WDY503 4.8 61.5 0.8 C1 A:WDY503 4.9 64.5 0.8 CE1 A:HIS74 4.9 28.1 1.0 CG A:HIS74 4.9 29.2 1.0

Iron binding site 2 out of 2 in the Structure of Pqs Response Protein Pqse in Complex N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide


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 N-(3-(1H-Pyrazol-5- Yl)Phenyl)-1H-Indazole-7-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:30.4 occ:1.00 N4 A:WDY503 2.1 28.9 0.8 O A:HOH624 2.1 28.2 1.0 NE2 A:HIS74 2.1 30.8 1.0 NE2 A:HIS221 2.2 31.3 1.0 OD2 A:ASP73 2.2 30.1 1.0 OD2 A:ASP178 2.2 28.9 1.0 N3 A:WDY503 3.0 38.0 0.8 CE1 A:HIS221 3.0 28.0 1.0 CD2 A:HIS74 3.0 27.8 1.0 CG A:ASP178 3.1 32.7 1.0 C16 A:WDY503 3.2 38.8 0.8 CG A:ASP73 3.2 29.3 1.0 CE1 A:HIS74 3.2 28.1 1.0 CD2 A:HIS221 3.3 30.7 1.0 OD1 A:ASP178 3.3 29.9 1.0 FE A:FE501 3.4 31.2 1.0 OD1 A:ASP73 3.6 28.2 1.0 O A:HOH619 3.9 50.8 1.0 ND1 A:HIS221 4.2 29.6 1.0 C15 A:WDY503 4.2 45.4 0.8 CG A:HIS74 4.2 29.2 1.0 ND1 A:HIS74 4.3 28.1 1.0 C14 A:WDY503 4.3 42.8 0.8 CG A:HIS221 4.3 29.1 1.0 NE2 A:HIS69 4.4 31.6 1.0 CB A:ASP73 4.5 29.3 1.0 CB A:ASP178 4.6 29.8 1.0 CE1 A:HIS69 4.6 33.2 1.0 CE2 A:PHE276 4.9 40.3 1.0 NE2 A:HIS159 4.9 32.2 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