Iron in PDB 5hiq: Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid

The structure of Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid, PDB code: 5hiq was solved by F.Witzgall, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.76 / 2.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.880, 60.880, 146.212, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 23.6

The binding sites of Iron atom in the Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid (pdb code 5hiq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid, PDB code: 5hiq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:23.8 occ:1.00 HE2 A:HIS69 1.6 29.0 1.0 O A:HOH508 2.1 23.5 1.0 OD2 A:ASP178 2.2 25.4 1.0 NE2 A:HIS159 2.2 22.8 1.0 ND1 A:HIS71 2.2 31.7 1.0 O08 A:60Q403 2.4 32.2 0.8 NE2 A:HIS69 2.4 24.2 1.0 FE A:FE402 2.8 28.5 1.0 CE1 A:HIS159 3.0 23.8 1.0 HE1 A:HIS159 3.1 28.5 1.0 CE1 A:HIS71 3.1 34.8 1.0 CE1 A:HIS69 3.2 21.3 1.0 HB2 A:HIS71 3.2 34.7 1.0 HE1 A:HIS69 3.2 25.6 1.0 HE1 A:HIS71 3.3 41.8 1.0 CG A:HIS71 3.3 31.8 1.0 CD2 A:HIS159 3.3 22.1 1.0 CG A:ASP178 3.3 24.4 1.0 C07 A:60Q403 3.4 32.2 0.8 HB2 A:ASP178 3.5 27.0 1.0 CD2 A:HIS69 3.5 27.1 1.0 HD2 A:HIS159 3.5 26.5 1.0 HD2 A:HIS74 3.5 29.9 1.0 CB A:HIS71 3.6 28.9 1.0 NE2 A:HIS74 3.6 24.3 1.0 HB3 A:HIS71 3.7 34.7 1.0 O09 A:60Q403 3.7 32.2 0.8 HD2 A:HIS69 3.7 32.5 1.0 CD2 A:HIS74 3.8 24.9 1.0 CB A:ASP178 3.8 22.5 1.0 HB3 A:ASP178 4.0 27.0 1.0 ND1 A:HIS159 4.2 23.3 1.0 NE2 A:HIS71 4.3 36.9 1.0 OD1 A:ASP73 4.3 26.6 1.0 CG A:HIS159 4.3 22.1 1.0 CD2 A:HIS71 4.4 35.2 1.0 OD2 A:ASP73 4.4 24.2 1.0 OD1 A:ASP178 4.4 23.7 1.0 ND1 A:HIS69 4.4 22.1 1.0 C11 A:60Q403 4.5 32.2 0.8 C12 A:60Q403 4.5 32.2 0.8 CG A:HIS69 4.6 26.0 1.0 H111 A:60Q403 4.6 38.7 0.8 CE1 A:HIS74 4.6 22.1 1.0 N10 A:60Q403 4.7 32.2 0.8 H121 A:60Q403 4.7 38.7 0.8 C04 A:60Q403 4.7 32.2 0.8 CG A:ASP73 4.8 24.8 1.0 C13 A:60Q403 4.8 32.2 0.8 HD2 A:PHE195 4.8 39.9 1.0 CG A:HIS74 4.8 23.4 1.0 C14 A:60Q403 4.9 32.2 0.8 HD2 A:HIS163 4.9 30.2 1.0 HD13 A:LEU193 4.9 22.0 1.0 HD1 A:HIS159 5.0 27.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Pqs Response Protein Pqse in Complex with 2-(1H- Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:28.5 occ:1.00 OD2 A:ASP178 2.1 25.4 1.0 O A:HOH508 2.1 23.5 1.0 O09 A:60Q403 2.1 32.2 0.8 NE2 A:HIS74 2.2 24.3 1.0 OD2 A:ASP73 2.2 24.2 1.0 NE2 A:HIS221 2.4 26.5 1.0 FE A:FE401 2.8 23.8 1.0 C07 A:60Q403 2.9 32.2 0.8 O08 A:60Q403 2.9 32.2 0.8 CD2 A:HIS74 2.9 24.9 1.0 HD2 A:HIS74 3.0 29.9 1.0 CG A:ASP178 3.1 24.4 1.0 HE1 A:HIS221 3.2 32.1 1.0 CE1 A:HIS221 3.2 26.8 1.0 CG A:ASP73 3.2 24.8 1.0 CE1 A:HIS74 3.3 22.1 1.0 OD1 A:ASP178 3.4 23.7 1.0 OD1 A:ASP73 3.5 26.6 1.0 HE1 A:HIS74 3.6 26.5 1.0 CD2 A:HIS221 3.6 26.0 1.0 HE2 A:HIS69 3.7 29.0 1.0 HD2 A:HIS221 3.9 31.2 1.0 HE1 A:HIS69 3.9 25.6 1.0 H111 A:60Q403 4.1 38.7 0.8 CG A:HIS74 4.2 23.4 1.0 ND1 A:HIS74 4.3 21.5 1.0 NE2 A:HIS69 4.3 24.2 1.0 C04 A:60Q403 4.3 32.2 0.8 ND1 A:HIS221 4.4 24.4 1.0 CE1 A:HIS69 4.4 21.3 1.0 CB A:ASP178 4.4 22.5 1.0 HB2 A:HIS71 4.5 34.7 1.0 CB A:ASP73 4.5 24.1 1.0 C11 A:60Q403 4.5 32.2 0.8 HB2 A:ASP73 4.6 28.9 1.0 HB3 A:HIS71 4.6 34.7 1.0 NE2 A:HIS159 4.6 22.8 1.0 HB2 A:ASP178 4.6 27.0 1.0 CG A:HIS221 4.6 23.6 1.0 HE1 A:PHE276 4.6 52.1 1.0 HB3 A:ASP178 4.7 27.0 1.0 ND1 A:HIS71 4.7 31.7 1.0 HE1 A:HIS159 4.7 28.5 1.0 HD13 A:LEU193 4.9 22.0 1.0 H051 A:60Q403 4.9 38.7 0.8 CB A:HIS71 5.0 28.9 1.0 CE1 A:HIS159 5.0 23.8 1.0

M.Zender, F.Witzgall, S.L.Drees, E.Weidel, C.K.Maurer, S.Fetzner, W.Blankenfeldt, M.Empting, R.W.Hartmann. Dissecting the Multiple Roles of Pqse in Pseudomonas Aeruginosa Virulence By Discovery of Small Tool Compounds. Acs Chem.Biol. V. 11 1755 2016.
ISSN: ESSN 1554-8937
PubMed: 27082157
DOI: 10.1021/ACSCHEMBIO.6B00156