Fluorine in PDB 1bm7: Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)

The structure of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid), PDB code: 1bm7 was solved by T.Klabunde, 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 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.180, 85.320, 64.460, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 25.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) (pdb code 1bm7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid), PDB code: 1bm7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:26.7 occ:0.25 F1 A:FLF501 0.0 26.7 0.2 C7' A:FLF501 1.3 30.0 0.2 C5' A:FLF501 1.4 29.3 0.2 C6' A:FLF501 2.0 28.8 0.2 F2 A:FLF501 2.1 34.3 0.2 F3 A:FLF501 2.1 34.4 0.2 C3' A:FLF501 2.4 29.5 0.2 C4' A:FLF501 2.7 29.5 0.2 C2' A:FLF501 2.7 27.2 0.2 O A:ALA108 3.3 21.1 1.0 C1' A:FLF501 3.3 27.3 0.2 C A:ALA108 3.4 18.8 1.0 O A:SER117 3.5 17.1 1.0 N A:ALA109 3.6 14.9 1.0 C4' A:FLF501 3.6 27.4 0.2 CA A:ALA109 3.7 10.7 1.0 CB A:ALA108 3.7 18.1 1.0 N A:LEU110 3.7 11.3 1.0 C A:ALA109 3.8 13.4 1.0 C3' A:FLF501 3.8 31.8 0.2 N A:THR119 3.8 12.5 1.0 CG2 A:THR119 4.0 10.1 1.0 CA A:THR118 4.0 15.0 1.0 C2' A:FLF501 4.1 29.4 0.2 C A:SER117 4.1 15.3 1.0 C1' A:FLF501 4.1 26.5 0.2 CB A:LEU110 4.2 13.3 1.0 CA A:ALA108 4.2 18.5 1.0 C A:THR118 4.2 14.8 1.0 N A:THR118 4.3 16.8 1.0 CB A:THR119 4.4 13.6 1.0 O A:ALA109 4.4 15.7 1.0 N A:FLF501 4.5 25.9 0.2 CA A:LEU110 4.5 12.3 1.0 C5 A:FLF501 4.7 26.0 0.2 CB A:SER117 4.7 18.5 1.0 CA A:THR119 4.7 14.3 1.0 C5' A:FLF501 4.8 26.9 0.2 C5 A:FLF501 4.8 27.6 0.2 N A:FLF501 4.9 25.5 0.2 C6' A:FLF501 5.0 26.8 0.2

Fluorine binding site 2 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:37.4 occ:0.25 F1 A:FLF501 0.0 37.4 0.2 C7' A:FLF501 1.3 33.5 0.2 C5' A:FLF501 2.0 26.9 0.2 F2 A:FLF501 2.1 30.3 0.2 F3 A:FLF501 2.1 37.3 0.2 C3' A:FLF501 2.4 31.8 0.2 C4' A:FLF501 2.5 27.4 0.2 C6' A:FLF501 3.1 26.8 0.2 C4' A:FLF501 3.2 29.5 0.2 CD2 A:LEU110 3.2 15.0 1.0 C2' A:FLF501 3.3 29.4 0.2 C3' A:FLF501 3.7 29.5 0.2 C1' A:FLF501 4.1 26.5 0.2 CG A:LEU110 4.2 15.6 1.0 C2' A:FLF501 4.3 27.2 0.2 CD1 A:LEU110 4.4 13.1 1.0 C5' A:FLF501 4.4 29.3 0.2 C1' A:FLF501 4.5 27.3 0.2 CB A:LEU110 4.5 13.3 1.0 F2 A:FLF501 4.6 34.3 0.2 C7' A:FLF501 4.7 30.0 0.2 C6' A:FLF501 5.0 28.8 0.2

Fluorine binding site 3 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:34.3 occ:0.25 F2 A:FLF501 0.0 34.3 0.2 C7' A:FLF501 1.3 30.0 0.2 C5' A:FLF501 1.9 29.3 0.2 C4' A:FLF501 1.9 29.5 0.2 F1 A:FLF501 2.1 26.7 0.2 F3 A:FLF501 2.1 34.4 0.2 C3' A:FLF501 2.4 29.5 0.2 C4' A:FLF501 2.8 27.4 0.2 CB A:SER117 2.9 18.5 1.0 O A:SER117 3.2 17.1 1.0 C6' A:FLF501 3.3 28.8 0.2 CB A:LEU110 3.3 13.3 1.0 C3' A:FLF501 3.3 31.8 0.2 C A:SER117 3.4 15.3 1.0 C2' A:FLF501 3.6 27.2 0.2 CA A:SER117 3.8 17.4 1.0 N A:LEU110 3.8 11.3 1.0 N A:THR118 3.9 16.8 1.0 OG A:SER117 4.0 26.6 1.0 F3 A:FLF501 4.1 37.3 0.2 CA A:LEU110 4.2 12.3 1.0 C7' A:FLF501 4.2 33.5 0.2 CD2 A:LEU110 4.2 15.0 1.0 C5' A:FLF501 4.2 26.9 0.2 C1' A:FLF501 4.2 27.3 0.2 C2' A:FLF501 4.3 29.4 0.2 CA A:THR118 4.3 15.0 1.0 CG A:LEU110 4.4 15.6 1.0 N A:SER117 4.5 16.8 1.0 C A:ALA109 4.5 13.4 1.0 F1 A:FLF501 4.6 37.4 0.2 C A:THR118 4.7 14.8 1.0 C1' A:FLF501 4.7 26.5 0.2 CA A:ALA109 4.8 10.7 1.0 N A:THR119 4.8 12.5 1.0 O A:ALA108 4.9 21.1 1.0 O A:LEU110 5.0 17.5 1.0 C6' A:FLF501 5.0 26.8 0.2

Fluorine binding site 4 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:30.3 occ:0.25 F2 A:FLF501 0.0 30.3 0.2 C7' A:FLF501 1.3 33.5 0.2 C5' A:FLF501 1.4 26.9 0.2 F1 A:FLF501 2.1 37.4 0.2 C6' A:FLF501 2.1 26.8 0.2 F3 A:FLF501 2.1 37.3 0.2 C3' A:FLF501 2.4 31.8 0.2 C4' A:FLF501 2.7 27.4 0.2 C2' A:FLF501 2.8 29.4 0.2 C1' A:FLF501 3.5 26.5 0.2 C4' A:FLF501 3.7 29.5 0.2 C3' A:FLF501 3.8 29.5 0.2 C2' A:FLF501 4.1 27.2 0.2 C1' A:FLF501 4.2 27.3 0.2 N A:FLF501 4.6 25.5 0.2 C5' A:FLF501 4.8 29.3 0.2 N A:FLF501 4.9 25.9 0.2 C6' A:FLF501 5.0 28.8 0.2

Fluorine binding site 5 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:34.4 occ:0.25 F3 A:FLF501 0.0 34.4 0.2 C7' A:FLF501 1.3 30.0 0.2 C5' A:FLF501 2.0 29.3 0.2 F1 A:FLF501 2.1 26.7 0.2 F2 A:FLF501 2.1 34.3 0.2 C3' A:FLF501 2.4 29.5 0.2 C4' A:FLF501 2.5 29.5 0.2 C6' A:FLF501 2.9 28.8 0.2 C4' A:FLF501 3.2 27.4 0.2 C2' A:FLF501 3.2 27.2 0.2 CB A:THR119 3.2 13.6 1.0 CG2 A:THR119 3.3 10.1 1.0 N A:THR119 3.4 12.5 1.0 C3' A:FLF501 3.6 31.8 0.2 C A:THR118 3.7 14.8 1.0 C1' A:FLF501 3.9 27.3 0.2 CA A:THR119 3.9 14.3 1.0 CA A:THR118 4.0 15.0 1.0 O A:THR118 4.1 15.1 1.0 N A:THR118 4.1 16.8 1.0 C2' A:FLF501 4.2 29.4 0.2 C A:SER117 4.2 15.3 1.0 CB A:SER117 4.3 18.5 1.0 O A:SER117 4.3 17.1 1.0 OG1 A:THR119 4.4 21.7 1.0 OG B:SER115 4.4 23.0 1.0 C1' A:FLF501 4.4 26.5 0.2 C5' A:FLF501 4.5 26.9 0.2 O A:ALA108 4.5 21.1 1.0 F3 A:FLF501 4.6 37.3 0.2 C7' A:FLF501 4.7 33.5 0.2 CA A:SER117 4.9 17.4 1.0 C6' A:FLF501 5.0 26.8 0.2

Fluorine binding site 6 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:37.3 occ:0.25 F3 A:FLF501 0.0 37.3 0.2 C7' A:FLF501 1.3 33.5 0.2 C4' A:FLF501 2.0 27.4 0.2 C5' A:FLF501 2.1 26.9 0.2 F1 A:FLF501 2.1 37.4 0.2 F2 A:FLF501 2.1 30.3 0.2 C3' A:FLF501 2.4 31.8 0.2 C4' A:FLF501 2.8 29.5 0.2 C3' A:FLF501 3.4 29.5 0.2 C6' A:FLF501 3.4 26.8 0.2 C2' A:FLF501 3.6 29.4 0.2 F2 A:FLF501 4.1 34.3 0.2 C5' A:FLF501 4.2 29.3 0.2 C7' A:FLF501 4.2 30.0 0.2 CD2 A:LEU110 4.3 15.0 1.0 C2' A:FLF501 4.4 27.2 0.2 C1' A:FLF501 4.4 26.5 0.2 F3 A:FLF501 4.6 34.4 0.2 C1' A:FLF501 4.7 27.3 0.2 C6' A:FLF501 5.0 28.8 0.2

Fluorine binding site 7 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:27.1 occ:0.25 F1 B:FLF502 0.0 27.1 0.2 C7' B:FLF502 1.4 29.7 0.2 C5' B:FLF502 1.4 28.6 0.2 C6' B:FLF502 2.0 29.4 0.2 F2 B:FLF502 2.1 33.4 0.2 F3 B:FLF502 2.1 34.2 0.2 C3' B:FLF502 2.4 28.3 0.2 C4' B:FLF502 2.6 28.8 0.2 C2' B:FLF502 2.8 27.1 0.2 C1' B:FLF502 3.4 27.7 0.2 O B:ALA108 3.4 20.3 1.0 C B:ALA108 3.5 17.6 1.0 O B:SER117 3.6 19.4 1.0 C4' B:FLF502 3.6 27.1 0.2 N B:ALA109 3.6 16.9 1.0 CB B:ALA108 3.7 19.0 1.0 CA B:ALA109 3.7 14.3 1.0 C3' B:FLF502 3.8 30.5 0.2 N B:LEU110 3.8 13.4 1.0 N B:THR119 3.8 15.9 1.0 C B:ALA109 3.8 13.4 1.0 CG2 B:THR119 3.9 12.9 1.0 CA B:THR118 4.0 17.8 1.0 C2' B:FLF502 4.0 29.4 0.2 C B:SER117 4.1 18.1 1.0 C1' B:FLF502 4.1 26.2 0.2 CB B:LEU110 4.2 15.3 1.0 C B:THR118 4.2 18.3 1.0 CA B:ALA108 4.2 18.3 1.0 N B:THR118 4.3 17.6 1.0 CB B:THR119 4.4 14.8 1.0 O B:ALA109 4.5 16.7 1.0 N B:FLF502 4.5 26.7 0.2 CA B:LEU110 4.6 13.2 1.0 CB B:SER117 4.7 17.0 1.0 C5 B:FLF502 4.7 28.3 0.2 CA B:THR119 4.7 17.6 1.0 C5' B:FLF502 4.8 26.9 0.2 C5 B:FLF502 4.8 29.2 0.2 N B:FLF502 4.9 26.6 0.2 C6' B:FLF502 5.0 27.8 0.2

Fluorine binding site 8 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:37.8 occ:0.25 F1 B:FLF502 0.0 37.8 0.2 C7' B:FLF502 1.3 33.0 0.2 C5' B:FLF502 2.0 26.9 0.2 F3 B:FLF502 2.1 36.1 0.2 F2 B:FLF502 2.1 31.2 0.2 C3' B:FLF502 2.4 30.5 0.2 C4' B:FLF502 2.4 27.1 0.2 CD2 B:LEU110 3.0 17.4 1.0 C6' B:FLF502 3.1 27.8 0.2 C4' B:FLF502 3.2 28.8 0.2 C2' B:FLF502 3.3 29.4 0.2 C3' B:FLF502 3.7 28.3 0.2 C1' B:FLF502 4.1 26.2 0.2 CG B:LEU110 4.2 17.0 1.0 C2' B:FLF502 4.3 27.1 0.2 CD1 B:LEU110 4.4 14.3 1.0 C5' B:FLF502 4.4 28.6 0.2 F2 B:FLF502 4.5 33.4 0.2 C1' B:FLF502 4.5 27.7 0.2 CB B:LEU110 4.6 15.3 1.0 C7' B:FLF502 4.7 29.7 0.2 C6' B:FLF502 5.0 29.4 0.2

Fluorine binding site 9 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:33.4 occ:0.25 F2 B:FLF502 0.0 33.4 0.2 C7' B:FLF502 1.3 29.7 0.2 C4' B:FLF502 1.9 28.8 0.2 C5' B:FLF502 1.9 28.6 0.2 F3 B:FLF502 2.1 34.2 0.2 F1 B:FLF502 2.1 27.1 0.2 C3' B:FLF502 2.4 28.3 0.2 C4' B:FLF502 2.8 27.1 0.2 CB B:SER117 2.9 17.0 1.0 C3' B:FLF502 3.3 30.5 0.2 C6' B:FLF502 3.3 29.4 0.2 O B:SER117 3.3 19.4 1.0 CB B:LEU110 3.4 15.3 1.0 C B:SER117 3.4 18.1 1.0 C2' B:FLF502 3.6 27.1 0.2 CA B:SER117 3.8 17.4 1.0 N B:LEU110 3.9 13.4 1.0 N B:THR118 4.0 17.6 1.0 OG B:SER117 4.0 25.3 1.0 F3 B:FLF502 4.0 36.1 0.2 CD2 B:LEU110 4.1 17.4 1.0 C7' B:FLF502 4.1 33.0 0.2 C5' B:FLF502 4.2 26.9 0.2 C2' B:FLF502 4.2 29.4 0.2 C1' B:FLF502 4.3 27.7 0.2 CA B:LEU110 4.3 13.2 1.0 CG B:LEU110 4.4 17.0 1.0 CA B:THR118 4.4 17.8 1.0 F1 B:FLF502 4.5 37.8 0.2 N B:SER117 4.6 16.7 1.0 C B:ALA109 4.7 13.4 1.0 C B:THR118 4.7 18.3 1.0 C1' B:FLF502 4.7 26.2 0.2 N B:THR119 4.8 15.9 1.0 CA B:ALA109 4.9 14.3 1.0 C6' B:FLF502 5.0 27.8 0.2

Fluorine binding site 10 out of 12 in the Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Transthyretin (Prealbumin) Complex with Flufenamic Acid (2-[[3-(Trifluoromethyl)Phenyl]Amino] Benzoic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:31.2 occ:0.25 F2 B:FLF502 0.0 31.2 0.2 C7' B:FLF502 1.4 33.0 0.2 C5' B:FLF502 1.4 26.9 0.2 C6' B:FLF502 2.1 27.8 0.2 F1 B:FLF502 2.1 37.8 0.2 F3 B:FLF502 2.1 36.1 0.2 C3' B:FLF502 2.4 30.5 0.2 C4' B:FLF502 2.6 27.1 0.2 C2' B:FLF502 2.8 29.4 0.2 C1' B:FLF502 3.5 26.2 0.2 C4' B:FLF502 3.6 28.8 0.2 C3' B:FLF502 3.8 28.3 0.2 C2' B:FLF502 4.1 27.1 0.2 C1' B:FLF502 4.1 27.7 0.2 N B:FLF502 4.6 26.6 0.2 C5' B:FLF502 4.8 28.6 0.2 N B:FLF502 4.9 26.7 0.2 C6' B:FLF502 5.0 29.4 0.2

S.A.Peterson, T.Klabunde, H.A.Lashuel, H.Purkey, J.C.Sacchettini, J.W.Kelly. Inhibiting Transthyretin Conformational Changes That Lead to Amyloid Fibril Formation. Proc.Natl.Acad.Sci.Usa V. 95 12956 1998.
ISSN: ISSN 0027-8424
PubMed: 9789022
DOI: 10.1073/PNAS.95.22.12956