Fluorine in PDB 3glz: Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)

The structure of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11), PDB code: 3glz was solved by N.N.Mohamedmohaideen, S.K.Palaninathan, E.Orlandini, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.45 / 1.78
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.181, 84.939, 63.422, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 27.3

The binding sites of Fluorine atom in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) (pdb code 3glz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11), PDB code: 3glz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:41.8 occ:0.50 F16 A:1BD500 0.0 41.8 0.5 C15 A:1BD500 1.4 37.6 0.5 F17 A:1BD500 2.2 39.0 0.5 F18 A:1BD500 2.2 41.7 0.5 C4 A:1BD500 2.5 37.8 0.5 C7 A:1BD500 3.1 37.8 0.5 C3 A:1BD500 3.1 37.3 0.5 C5 A:1BD500 3.6 36.5 0.5 N8 A:1BD500 4.1 37.8 0.5 C2 A:1BD500 4.4 36.5 0.5 CD2 A:LEU110 4.6 31.1 1.0 O9 A:1BD500 4.7 38.6 0.5 C6 A:1BD500 4.9 35.7 0.5 CD1 A:LEU17 5.0 29.8 1.0

Fluorine binding site 2 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:39.0 occ:0.50 F17 A:1BD500 0.0 39.0 0.5 C15 A:1BD500 1.3 37.6 0.5 F18 A:1BD500 2.2 41.7 0.5 F16 A:1BD500 2.2 41.8 0.5 C4 A:1BD500 2.4 37.8 0.5 C5 A:1BD500 2.8 36.5 0.5 C3 A:1BD500 3.8 37.3 0.5 O A:HOH128 4.0 44.2 0.5 C6 A:1BD500 4.2 35.7 0.5 CD2 A:LEU110 4.3 31.1 1.0 C7 A:1BD500 4.4 37.8 0.5 C2 A:1BD500 4.8 36.5 0.5

Fluorine binding site 3 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:41.7 occ:0.50 F18 A:1BD500 0.0 41.7 0.5 C15 A:1BD500 1.4 37.6 0.5 F17 A:1BD500 2.2 39.0 0.5 F16 A:1BD500 2.2 41.8 0.5 C4 A:1BD500 2.4 37.8 0.5 C3 A:1BD500 3.2 37.3 0.5 C7 A:1BD500 3.3 37.8 0.5 C5 A:1BD500 3.5 36.5 0.5 N8 A:1BD500 4.4 37.8 0.5 C2 A:1BD500 4.5 36.5 0.5 C6 A:1BD500 4.7 35.7 0.5

Fluorine binding site 4 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:32.5 occ:0.50 F16 B:1BD501 0.0 32.5 0.5 C15 B:1BD501 1.4 23.8 0.5 F18 B:1BD501 2.2 32.9 0.5 F17 B:1BD501 2.2 18.7 0.5 C4 B:1BD501 2.4 26.4 0.5 C7 B:1BD501 2.6 31.6 0.5 C3 B:1BD501 2.8 27.2 0.5 C5 B:1BD501 3.6 25.6 0.5 N8 B:1BD501 3.8 35.3 0.5 C2 B:1BD501 4.2 24.5 0.5 O9 B:1BD501 4.3 37.0 0.5 CD1 B:LEU17 4.8 34.9 1.0 C6 B:1BD501 4.8 23.4 0.5 CD2 B:LEU110 5.0 35.0 1.0

Fluorine binding site 5 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:18.7 occ:0.50 F17 B:1BD501 0.0 18.7 0.5 C15 B:1BD501 1.4 23.8 0.5 F18 B:1BD501 2.2 32.9 0.5 F16 B:1BD501 2.2 32.5 0.5 C4 B:1BD501 2.4 26.4 0.5 C5 B:1BD501 2.8 25.6 0.5 C3 B:1BD501 3.7 27.2 0.5 CD2 B:LEU110 3.8 35.0 1.0 C6 B:1BD501 4.2 23.4 0.5 C7 B:1BD501 4.3 31.6 0.5 C2 B:1BD501 4.8 24.5 0.5 CG B:LEU110 4.9 32.6 1.0

Fluorine binding site 6 out of 6 in the Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Transthyretin (Ttr) Complexed with(E)-3-(2- (Trifluoromethyl)Benzylideneaminooxy)Propanoic Acid (Inhibitor 11) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:32.9 occ:0.50 F18 B:1BD501 0.0 32.9 0.5 C15 B:1BD501 1.3 23.8 0.5 F17 B:1BD501 2.2 18.7 0.5 F16 B:1BD501 2.2 32.5 0.5 C4 B:1BD501 2.4 26.4 0.5 C5 B:1BD501 3.2 25.6 0.5 C3 B:1BD501 3.3 27.2 0.5 C7 B:1BD501 3.6 31.6 0.5 C6 B:1BD501 4.5 23.4 0.5 C2 B:1BD501 4.5 24.5 0.5 N8 B:1BD501 4.8 35.3 0.5

S.K.Palaninathan, N.N.Mohamedmohaideen, E.Orlandini, G.Ortore, S.Nencetti, A.Lapucci, A.Rossello, J.S.Freundlich, J.C.Sacchettini. Novel Transthyretin Amyloid Fibril Formation Inhibitors: Synthesis, Biological Evaluation, and X-Ray Structural Analysis Plos One V. 4 E6290 2009.
ISSN: ESSN 1932-6203
PubMed: 19621084
DOI: 10.1371/JOURNAL.PONE.0006290