Fluorine in PDB 8w8j: Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19

The structure of Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19, PDB code: 8w8j was solved by Z.Luo, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	96.74 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.668, 102.38, 193.477, 90, 90, 90
R / Rfree (%)	18 / 20.9

The binding sites of Fluorine atom in the Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19 (pdb code 8w8j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19, PDB code: 8w8j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:22.5 occ:1.00 F29 A:W1Q601 0.0 22.5 1.0 C6 A:W1Q601 1.4 21.0 1.0 C5 A:W1Q601 2.3 21.7 1.0 C2 A:W1Q601 2.4 19.6 1.0 N26 A:W1Q601 2.7 20.4 1.0 O A:HOH971 2.8 38.6 1.0 C22 A:W1Q601 2.9 20.2 1.0 O A:HOH877 3.1 31.2 1.0 C4 A:W1Q601 3.6 21.2 1.0 C1 A:W1Q601 3.7 20.0 1.0 O A:HOH885 3.8 37.9 1.0 O A:HOH1087 3.9 41.2 1.0 CD A:ARG140 3.9 20.4 1.0 NH2 A:ARG448 4.0 25.8 1.0 CZ A:PHE155 4.1 19.0 1.0 CE1 A:PHE155 4.1 19.0 1.0 C3 A:W1Q601 4.1 19.9 1.0 OE1 A:GLU142 4.2 43.7 1.0 NH1 A:ARG140 4.2 23.4 1.0 N23 A:W1Q601 4.2 20.1 1.0 NE A:ARG140 4.6 20.0 1.0 CZ A:ARG140 4.7 21.7 1.0 CB A:ARG140 4.8 17.9 1.0 CG A:ARG140 4.8 18.6 1.0 N25 A:W1Q601 4.8 20.7 1.0 C7 A:W1Q601 4.8 22.4 1.0 CD1 A:PHE155 4.9 20.0 1.0 CE2 A:PHE155 4.9 19.0 1.0 CZ A:ARG448 4.9 26.9 1.0 C24 A:W1Q601 4.9 19.6 1.0 C12 A:W1Q601 5.0 21.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Bacterial Prolyl-Trna Synthetase in Complex with Inhibitor Paa-19 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:20.9 occ:1.00 F29 B:W1Q601 0.0 20.9 1.0 C6 B:W1Q601 1.4 20.5 1.0 C5 B:W1Q601 2.3 20.9 1.0 C2 B:W1Q601 2.4 18.6 1.0 N26 B:W1Q601 2.7 19.7 1.0 C22 B:W1Q601 2.9 18.2 1.0 O B:HOH861 3.4 29.4 1.0 C4 B:W1Q601 3.6 20.3 1.0 C1 B:W1Q601 3.6 18.7 1.0 CD B:ARG140 3.9 18.6 1.0 OE1 B:GLU142 3.9 46.0 1.0 CE1 B:PHE155 4.0 19.3 1.0 NH2 B:ARG448 4.1 22.0 1.0 NH1 B:ARG140 4.1 20.3 1.0 CZ B:PHE155 4.1 19.4 1.0 C3 B:W1Q601 4.1 19.5 1.0 N23 B:W1Q601 4.2 19.0 1.0 NE B:ARG140 4.5 19.4 1.0 CZ B:ARG140 4.7 19.8 1.0 CB B:ARG140 4.8 17.6 1.0 CG B:ARG140 4.8 17.5 1.0 CD1 B:PHE155 4.8 19.7 1.0 N25 B:W1Q601 4.8 19.2 1.0 C7 B:W1Q601 4.8 21.9 1.0 CE2 B:PHE155 4.9 18.9 1.0 C24 B:W1Q601 4.9 19.8 1.0 C12 B:W1Q601 5.0 20.9 1.0

Z.Luo, H.Zhou. Structure-Guided Fluorine Scanning Accelerates the Discovery of Potent and Selective Inhibitors Against Bacterial Prolyl-Trna Synthetase To Be Published.