Fluorine in PDB 6q7w: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20, PDB code: 6q7w 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)	47.72 / 2.82
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.218, 121.218, 114.555, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 26.2

The binding sites of Fluorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20 (pdb code 6q7w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20, PDB code: 6q7w:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:80.7 occ:1.00 F07 A:HLQ400 0.0 80.7 1.0 C06 A:HLQ400 1.4 83.7 1.0 C05 A:HLQ400 2.4 87.7 1.0 C01 A:HLQ400 2.4 85.1 1.0 H051 A:HLQ400 2.6 0.3 1.0 H011 A:HLQ400 2.6 0.1 1.0 HD12 A:LEU189 2.8 0.7 1.0 HG21 A:VAL170 3.1 65.8 1.0 HD13 A:LEU189 3.2 0.7 1.0 CD1 A:LEU189 3.3 0.5 1.0 HD11 A:LEU189 3.4 0.7 1.0 C04 A:HLQ400 3.6 85.7 1.0 C02 A:HLQ400 3.6 87.1 1.0 HG23 A:ILE186 3.9 0.9 1.0 CG2 A:VAL170 3.9 59.2 1.0 C03 A:HLQ400 4.1 84.7 1.0 HG22 A:VAL170 4.2 65.8 1.0 HG23 A:VAL170 4.2 65.8 1.0 H041 A:HLQ400 4.4 0.9 1.0 H021 A:HLQ400 4.4 0.6 1.0 HG11 A:VAL170 4.5 80.7 1.0 HB3 A:SER255 4.6 79.3 1.0 HD11 A:ILE263 4.7 68.1 1.0 CG2 A:ILE186 4.8 0.4 1.0 CG A:LEU189 4.8 0.8 1.0 HB2 A:LEU189 4.9 0.7 1.0 HG21 A:ILE186 4.9 0.9 1.0 HG11 A:VAL211 4.9 0.9 1.0 HB2 A:TYR258 4.9 69.2 1.0 HD13 A:ILE263 4.9 68.1 1.0 CD2 A:TYR258 4.9 56.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:64.6 occ:1.00 F20 A:HLQ400 0.0 64.6 1.0 C19 A:HLQ400 1.4 64.6 1.0 F21 A:HLQ400 2.2 65.5 1.0 F22 A:HLQ400 2.2 60.8 1.0 H131 A:HLQ400 2.3 85.5 1.0 C14 A:HLQ400 2.4 67.2 1.0 C13 A:HLQ400 2.7 70.4 1.0 HB2 A:ALA168 2.8 57.2 1.0 HD13 A:ILE149 3.0 72.6 1.0 HD12 A:ILE149 3.1 72.6 1.0 HB1 A:ALA168 3.2 57.2 1.0 CD1 A:ILE149 3.4 59.6 1.0 CB A:ALA168 3.4 49.7 1.0 HD11 A:ILE149 3.4 72.6 1.0 N15 A:HLQ400 3.6 66.0 1.0 HG3 A:PRO238 3.7 68.6 1.0 HB1 A:ALA102 3.7 69.0 1.0 HG21 A:THR265 3.8 65.6 1.0 HB3 A:ALA168 3.8 57.2 1.0 HG22 A:ILE236 4.1 68.3 1.0 C12 A:HLQ400 4.1 71.0 1.0 HA A:PRO238 4.1 68.2 1.0 HB2 A:ALA102 4.3 69.0 1.0 CB A:ALA102 4.5 56.6 1.0 HD3 A:PRO238 4.5 70.0 1.0 HG21 A:ILE149 4.5 70.6 1.0 HZ A:PHE221 4.5 74.6 1.0 CG A:PRO238 4.5 57.0 1.0 N A:PRO238 4.5 58.3 1.0 OG1 A:THR265 4.6 51.0 1.0 HA A:ALA168 4.6 64.1 1.0 C16 A:HLQ400 4.7 65.8 1.0 CA A:ALA168 4.7 52.5 1.0 HB3 A:PRO238 4.7 69.1 1.0 CA A:PRO238 4.7 58.0 1.0 CG2 A:THR265 4.7 53.8 1.0 C A:ALA237 4.7 58.5 1.0 HB A:THR265 4.8 62.7 1.0 CD A:PRO238 4.8 58.4 1.0 HG21 A:ILE236 4.8 68.3 1.0 CG2 A:ILE236 4.9 56.0 1.0 CG1 A:ILE149 4.9 59.5 1.0 HA A:ALA237 4.9 73.6 1.0 C17 A:HLQ400 4.9 69.6 1.0 CB A:PRO238 4.9 57.6 1.0 O A:ALA237 4.9 58.2 1.0 HB3 A:ALA102 4.9 69.0 1.0 N11 A:HLQ400 5.0 72.5 1.0 CB A:THR265 5.0 51.4 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:65.5 occ:1.00 F21 A:HLQ400 0.0 65.5 1.0 C19 A:HLQ400 1.4 64.6 1.0 F20 A:HLQ400 2.2 64.6 1.0 F22 A:HLQ400 2.2 60.8 1.0 C14 A:HLQ400 2.4 67.2 1.0 HG22 A:ILE236 2.6 68.3 1.0 N15 A:HLQ400 2.9 66.0 1.0 HA A:ALA237 3.0 73.6 1.0 HD3 A:PRO238 3.3 70.0 1.0 HB1 A:ALA168 3.3 57.2 1.0 C13 A:HLQ400 3.4 70.4 1.0 O A:ILE236 3.4 57.1 1.0 C A:ALA237 3.4 58.5 1.0 CA A:ALA237 3.4 60.4 1.0 HE2 A:PHE221 3.5 83.6 1.0 O A:HOH508 3.5 39.0 1.0 N A:ALA237 3.5 58.4 1.0 C A:ILE236 3.5 57.4 1.0 CG2 A:ILE236 3.6 56.0 1.0 H131 A:HLQ400 3.6 85.5 1.0 HZ A:PHE221 3.6 74.6 1.0 N A:PRO238 3.6 58.3 1.0 HG3 A:PRO238 3.8 68.6 1.0 HB2 A:ALA168 3.8 57.2 1.0 HG21 A:ILE236 3.8 68.3 1.0 CD A:PRO238 3.9 58.4 1.0 O A:ALA237 3.9 58.2 1.0 HB A:ILE236 4.0 68.7 1.0 CB A:ALA168 4.0 49.7 1.0 H A:ALA237 4.0 69.6 1.0 CE2 A:PHE221 4.0 68.8 1.0 CZ A:PHE221 4.1 66.5 1.0 C16 A:HLQ400 4.2 65.8 1.0 HA A:PRO238 4.2 68.2 1.0 HG23 A:ILE236 4.2 68.3 1.0 CB A:ILE236 4.2 56.4 1.0 CG A:PRO238 4.3 57.0 1.0 CA A:PRO238 4.5 58.0 1.0 CA A:ILE236 4.5 56.9 1.0 C12 A:HLQ400 4.6 71.0 1.0 HB3 A:ALA168 4.6 57.2 1.0 HD11 A:ILE149 4.6 72.6 1.0 HD2 A:PRO238 4.7 70.0 1.0 HD13 A:ILE149 4.7 72.6 1.0 HA A:ALA168 4.8 64.1 1.0 HB1 A:ALA102 4.8 69.0 1.0 C17 A:HLQ400 4.9 69.6 1.0 HD12 A:ILE149 4.9 72.6 1.0 HB2 A:ALA102 4.9 69.0 1.0 HA A:ILE236 4.9 67.8 1.0 CB A:ALA237 4.9 65.4 1.0 CD1 A:ILE149 5.0 59.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:60.8 occ:1.00 F22 A:HLQ400 0.0 60.8 1.0 C19 A:HLQ400 1.4 64.6 1.0 F21 A:HLQ400 2.2 65.5 1.0 F20 A:HLQ400 2.2 64.6 1.0 C14 A:HLQ400 2.4 67.2 1.0 HD11 A:ILE149 2.6 72.6 1.0 HZ A:PHE221 2.7 74.6 1.0 N15 A:HLQ400 2.9 66.0 1.0 HD13 A:ILE149 3.0 72.6 1.0 CD1 A:ILE149 3.1 59.6 1.0 HB2 A:ALA102 3.2 69.0 1.0 HD12 A:ILE149 3.3 72.6 1.0 C13 A:HLQ400 3.5 70.4 1.0 CZ A:PHE221 3.5 66.5 1.0 HB1 A:ALA102 3.5 69.0 1.0 HG2 A:PRO129 3.6 84.1 1.0 H131 A:HLQ400 3.7 85.5 1.0 O A:HOH508 3.8 39.0 1.0 HG3 A:PRO238 3.8 68.6 1.0 CB A:ALA102 3.8 56.6 1.0 HE2 A:PHE221 3.9 83.6 1.0 HD3 A:PRO238 4.0 70.0 1.0 C16 A:HLQ400 4.1 65.8 1.0 CE2 A:PHE221 4.1 68.8 1.0 HD21 A:LEU208 4.2 85.5 1.0 HB3 A:ALA102 4.3 69.0 1.0 HD12 A:LEU197 4.3 92.7 1.0 HD22 A:LEU208 4.4 85.5 1.0 CG A:PRO129 4.4 69.2 1.0 HD11 A:LEU197 4.5 92.7 1.0 CG1 A:ILE149 4.5 59.5 1.0 CE1 A:PHE221 4.5 68.3 1.0 HG22 A:ILE236 4.6 68.3 1.0 HE1 A:PHE221 4.6 76.8 1.0 HA A:ALA237 4.6 73.6 1.0 HB2 A:PRO129 4.6 83.8 1.0 C12 A:HLQ400 4.6 71.0 1.0 CG A:PRO238 4.6 57.0 1.0 HG3 A:PRO129 4.6 84.1 1.0 HG12 A:ILE149 4.7 72.4 1.0 CD2 A:LEU208 4.7 70.4 1.0 CD A:PRO238 4.7 58.4 1.0 HB3 A:PRO129 4.7 83.8 1.0 CB A:PRO129 4.8 68.9 1.0 HD23 A:LEU208 4.8 85.5 1.0 HG13 A:ILE149 4.8 72.4 1.0 C17 A:HLQ400 4.9 69.6 1.0 CD1 A:LEU197 4.9 76.4 1.0 HA A:ALA102 4.9 71.5 1.0 HB2 A:ALA168 4.9 57.2 1.0 O A:ILE236 4.9 57.1 1.0 HB1 A:ALA168 5.0 57.2 1.0

M.Zender, F.Witzgall, A.F.Kiefer, B.Kirsch, C.K.Maurer, A.M.Kany, N.Xu, S.Schmelz, C.Borger, W.Blankenfeldt, M.Empting. Flexible Fragment Growing Boosts Potency of Quorum Sensing Inhibitors Against Pseudomonas Aeruginosa Virulence. Chemmedchem 2019.
ISSN: ESSN 1860-7187
PubMed: 31709767
DOI: 10.1002/CMDC.201900621