Iron in PDB 7tza: Structure of Pqs Response Protein Pqse in Complex with N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide

The structure of Structure of Pqs Response Protein Pqse in Complex with N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide, PDB code: 7tza 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)	13.20 / 2.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	61.109, 61.109, 146.306, 90, 90, 120
R / Rfree (%)	18.6 / 22

The binding sites of Iron atom in the Structure of Pqs Response Protein Pqse in Complex with N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide (pdb code 7tza). 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 N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide, PDB code: 7tza:
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 N-(4-(3- Neopentylureido)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 with N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.1 occ:1.00 O A:HOH627 2.0 22.0 1.0 NE2 A:HIS159 2.1 21.7 1.0 O A:HOH665 2.3 26.0 1.0 ND1 A:HIS71 2.3 18.2 1.0 NE2 A:HIS69 2.4 24.2 1.0 OD2 A:ASP178 2.4 20.8 1.0 CE1 A:HIS159 3.0 19.1 1.0 CD2 A:HIS159 3.2 16.8 1.0 CE1 A:HIS71 3.2 18.5 1.0 CD2 A:HIS69 3.2 23.8 1.0 CG A:HIS71 3.3 23.3 1.0 FE A:FE502 3.3 22.0 1.0 CG A:ASP178 3.5 24.1 1.0 CE1 A:HIS69 3.5 23.0 1.0 CB A:HIS71 3.6 18.3 1.0 NE2 A:HIS74 3.8 21.8 1.0 CD2 A:HIS74 3.8 19.0 1.0 CB A:ASP178 3.9 25.3 1.0 ND1 A:HIS159 4.2 17.4 1.0 N25 A:KYX503 4.2 20.9 0.9 N26 A:KYX503 4.2 21.9 0.9 CG A:HIS159 4.3 17.0 1.0 NE2 A:HIS71 4.4 20.9 1.0 OD1 A:ASP73 4.4 19.4 1.0 CD2 A:HIS71 4.4 22.7 1.0 CG A:HIS69 4.5 22.3 1.0 C18 A:KYX503 4.5 25.7 0.9 ND1 A:HIS69 4.5 20.1 1.0 OD1 A:ASP178 4.6 23.0 1.0 OD2 A:ASP73 4.6 19.6 1.0 CE1 A:HIS74 4.8 17.5 1.0 CG A:HIS74 4.9 20.8 1.0 CG A:ASP73 5.0 20.2 1.0

Iron binding site 2 out of 2 in the Structure of Pqs Response Protein Pqse in Complex with N-(4-(3- Neopentylureido)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 with N-(4-(3- Neopentylureido)Phenyl)-1H-Indazole-7-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:22.0 occ:1.00 NE2 A:HIS74 2.1 21.8 1.0 N26 A:KYX503 2.1 21.9 0.9 O A:HOH627 2.1 22.0 1.0 OD2 A:ASP73 2.2 19.6 1.0 NE2 A:HIS221 2.2 16.4 1.0 OD2 A:ASP178 2.2 20.8 1.0 N25 A:KYX503 3.0 20.9 0.9 CD2 A:HIS74 3.0 19.0 1.0 CE1 A:HIS221 3.1 16.6 1.0 CE1 A:HIS74 3.1 17.5 1.0 CG A:ASP178 3.2 24.1 1.0 CG A:ASP73 3.2 20.2 1.0 C27 A:KYX503 3.2 21.3 0.9 CD2 A:HIS221 3.3 16.8 1.0 FE A:FE501 3.3 23.1 1.0 OD1 A:ASP178 3.4 23.0 1.0 OD1 A:ASP73 3.6 19.4 1.0 O A:HOH665 3.9 26.0 1.0 CG A:HIS74 4.2 20.8 1.0 ND1 A:HIS74 4.2 19.6 1.0 ND1 A:HIS221 4.3 17.8 1.0 C24 A:KYX503 4.3 20.3 0.9 CG A:HIS221 4.4 18.0 1.0 C23 A:KYX503 4.4 20.8 0.9 CB A:ASP73 4.5 23.8 1.0 NE2 A:HIS69 4.5 24.2 1.0 CB A:ASP178 4.6 25.3 1.0 CE1 A:HIS69 4.7 23.0 1.0 CE1 A:PHE276 4.9 25.7 1.0 NE2 A:HIS159 5.0 21.7 1.0

I.R.Taylor, P.D.Jeffrey, D.A.Moustafa, J.B.Goldberg, B.L.Bassler. The Pqse Active Site As A Target For Small Molecule Antimicrobial Agents Against Pseudomonas Aeruginosa. Biochemistry V. 61 1894 2022.
ISSN: ISSN 0006-2960
PubMed: 35985643
DOI: 10.1021/ACS.BIOCHEM.2C00334