Fluorine in PDB 6maw: F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide

The structure of F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide, PDB code: 6maw was solved by R.D.Klein, S.J.Hultgren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.14 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.445, 110.212, 90.195, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.2

The binding sites of Fluorine atom in the F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide (pdb code 6maw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide, PDB code: 6maw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:20.0 occ:1.00 F13 A:JC7201 0.0 20.0 1.0 C12 A:JC7201 1.3 15.0 1.0 F14 A:JC7201 2.2 18.2 1.0 F15 A:JC7201 2.2 20.7 1.0 C11 A:JC7201 2.4 9.2 1.0 C17 A:JC7201 2.8 8.4 1.0 C16 A:JC7201 2.9 9.6 1.0 C18 A:JC7201 3.3 9.0 1.0 C27 A:JC7201 3.3 10.4 1.0 C10 A:JC7201 3.5 10.4 1.0 C19 A:JC7201 4.0 9.2 1.0 C23 A:JC7201 4.1 13.1 1.0 C26 A:JC7201 4.1 12.7 1.0 C07 A:JC7201 4.3 8.2 1.0 C25 A:JC7201 4.4 13.6 1.0 C09 A:JC7201 4.7 11.3 1.0 O A:HOH566 4.8 37.7 1.0 N20 A:JC7201 5.0 8.3 1.0

Fluorine binding site 2 out of 3 in the F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.2 occ:1.00 F14 A:JC7201 0.0 18.2 1.0 C12 A:JC7201 1.3 15.0 1.0 F13 A:JC7201 2.2 20.0 1.0 F15 A:JC7201 2.2 20.7 1.0 C11 A:JC7201 2.3 9.2 1.0 C18 A:JC7201 3.0 9.0 1.0 C16 A:JC7201 3.1 9.6 1.0 C17 A:JC7201 3.3 8.4 1.0 C10 A:JC7201 3.3 10.4 1.0 C23 A:JC7201 3.4 13.1 1.0 OD1 A:ASP45 3.8 11.3 1.0 CG A:ASP45 4.0 10.3 1.0 C19 A:JC7201 4.0 9.2 1.0 OD2 A:ASP45 4.3 8.6 1.0 C07 A:JC7201 4.4 8.2 1.0 C27 A:JC7201 4.4 10.4 1.0 C09 A:JC7201 4.5 11.3 1.0 N20 A:JC7201 4.5 8.3 1.0 CB A:ASP45 4.5 10.5 1.0 OG A:SER2 4.6 8.0 1.0 S21 A:JC7201 4.7 10.3 1.0 C08 A:JC7201 4.9 9.5 1.0 C25 A:JC7201 5.0 13.6 1.0

Fluorine binding site 3 out of 3 in the F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2- {[S-Methyl-6-(Trifluoromethyl)-[1,1'-Biphenyl]-3'-Yl]Oxy}Oxan-3- Yl]Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:20.7 occ:1.00 F15 A:JC7201 0.0 20.7 1.0 C12 A:JC7201 1.3 15.0 1.0 F13 A:JC7201 2.2 20.0 1.0 F14 A:JC7201 2.2 18.2 1.0 C11 A:JC7201 2.3 9.2 1.0 C10 A:JC7201 2.7 10.4 1.0 C16 A:JC7201 3.6 9.6 1.0 C09 A:JC7201 4.1 11.3 1.0 C17 A:JC7201 4.3 8.4 1.0 C18 A:JC7201 4.7 9.0 1.0 C07 A:JC7201 4.8 8.2 1.0 C08 A:JC7201 5.0 9.5 1.0

R.D.Klein, J.S.Pinkner, S.J.Hultgren, J.W.Janetka. F9 Pilus Adhesin Fmlh Lectin Domain From E. Coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl) -2-{[S-Methyl-6-(Trifluoromethyl)-[1, 1'-Biphenyl]-3'-Yl]Oxy}Oxan-3-Yl]Acetamide To Be Published.