Fluorine in PDB 1dvz: Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid

The structure of Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid, PDB code: 1dvz was solved by T.Klabunde, H.M.Petrassi, V.B.Oza, J.W.Kelly, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.860, 85.840, 65.070, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 20

The binding sites of Fluorine atom in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid (pdb code 1dvz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid, PDB code: 1dvz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


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 Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:19.1 occ:0.34 F1 A:OFL125 0.0 19.1 0.3 C7' A:OFL125 1.4 18.2 0.3 F2 A:OFL125 2.2 16.8 0.3 F3 A:OFL125 2.2 16.8 0.3 C4' A:OFL125 2.4 19.3 0.3 C5' A:OFL125 2.8 19.8 0.3 C3' A:OFL125 3.7 21.8 0.3 C6' A:OFL125 4.2 20.5 0.3 N A:OFL125 4.3 25.6 0.3 CD2 A:LEU110 4.7 19.8 1.0 C2' A:OFL125 4.9 23.6 0.3

Fluorine binding site 2 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


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 Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:22.8 occ:0.35 F1 A:OFL125 0.0 22.8 0.3 C7' A:OFL125 1.4 22.8 0.3 F2 A:OFL125 2.2 25.1 0.3 F3 A:OFL125 2.2 22.2 0.3 C4' A:OFL125 2.4 22.4 0.3 C5' A:OFL125 2.8 22.5 0.3 C3' A:OFL125 3.7 22.9 0.3 C6' A:OFL125 4.2 22.1 0.3 N A:OFL125 4.3 24.6 0.3 CD2 B:LEU110 4.8 24.4 1.0 C2' A:OFL125 4.9 24.0 0.3

Fluorine binding site 3 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


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 Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:16.8 occ:0.34 F2 A:OFL125 0.0 16.8 0.3 C7' A:OFL125 1.4 18.2 0.3 F1 A:OFL125 2.2 19.1 0.3 F3 A:OFL125 2.2 16.8 0.3 C4' A:OFL125 2.4 19.3 0.3 N A:OFL125 2.7 25.6 0.3 C3' A:OFL125 2.9 21.8 0.3 O2 A:OFL125 3.1 34.5 0.3 C5' A:OFL125 3.6 19.8 0.3 C5 A:OFL125 4.0 30.6 0.3 C7 A:OFL125 4.1 34.1 0.3 C2' A:OFL125 4.3 23.6 0.3 C4 A:OFL125 4.5 30.6 0.3 CD1 A:LEU17 4.7 18.3 0.8 C6' A:OFL125 4.8 20.5 0.3

Fluorine binding site 4 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


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 Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:25.1 occ:0.35 F2 A:OFL125 0.0 25.1 0.3 C7' A:OFL125 1.4 22.8 0.3 F1 A:OFL125 2.2 22.8 0.3 F3 A:OFL125 2.2 22.2 0.3 C4' A:OFL125 2.4 22.4 0.3 N A:OFL125 2.7 24.6 0.3 C3' A:OFL125 2.9 22.9 0.3 O2 A:OFL125 3.1 31.2 0.3 C5' A:OFL125 3.7 22.5 0.3 C5 A:OFL125 3.9 27.7 0.3 C7 A:OFL125 4.1 30.5 0.3 C2' A:OFL125 4.3 24.0 0.3 C4 A:OFL125 4.4 27.1 0.3 CD1 B:LEU17 4.7 18.8 0.6 C6' A:OFL125 4.8 22.1 0.3 C6 A:OFL125 5.0 27.2 0.3

Fluorine binding site 5 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:16.8 occ:0.34 F3 A:OFL125 0.0 16.8 0.3 C7' A:OFL125 1.4 18.2 0.3 F2 A:OFL125 2.2 16.8 0.3 F1 A:OFL125 2.2 19.1 0.3 C4' A:OFL125 2.4 19.3 0.3 C3' A:OFL125 3.2 21.8 0.3 N A:OFL125 3.3 25.6 0.3 C5' A:OFL125 3.4 19.8 0.3 C5 A:OFL125 4.1 30.6 0.3 O2 A:OFL125 4.5 34.5 0.3 C2' A:OFL125 4.5 23.6 0.3 C6' A:OFL125 4.6 20.5 0.3 C6 A:OFL125 4.8 29.9 0.3 C4 A:OFL125 4.9 30.6 0.3

Fluorine binding site 6 out of 6 in the Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Transthyretin in Complex with O- Trifluoromethylphenyl Anthranilic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F125 b:22.2 occ:0.35 F3 A:OFL125 0.0 22.2 0.3 C7' A:OFL125 1.4 22.8 0.3 F2 A:OFL125 2.2 25.1 0.3 F1 A:OFL125 2.2 22.8 0.3 C4' A:OFL125 2.4 22.4 0.3 C3' A:OFL125 3.3 22.9 0.3 C5' A:OFL125 3.4 22.5 0.3 N A:OFL125 3.4 24.6 0.3 C5 A:OFL125 4.1 27.7 0.3 C2' A:OFL125 4.5 24.0 0.3 C6' A:OFL125 4.6 22.1 0.3 O2 A:OFL125 4.6 31.2 0.3 C6 A:OFL125 4.7 27.2 0.3 C4 A:OFL125 4.9 27.1 0.3

T.Klabunde, H.M.Petrassi, V.B.Oza, P.Raman, J.W.Kelly, J.C.Sacchettini. Rational Design of Potent Human Transthyretin Amyloid Disease Inhibitors. Nat.Struct.Biol. V. 7 312 2000.
ISSN: ISSN 1072-8368
PubMed: 10742177
DOI: 10.1038/74082