Bromine in PDB 6ti9: Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid.

The structure of Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid., PDB code: 6ti9 was solved by L.Ciccone, S.Nencetti, E.Orlandini, A.Rossello, P.Legrand, W.Shepard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.58 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.130, 85.810, 63.850, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.2

The binding sites of Bromine atom in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid. (pdb code 6ti9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid., PDB code: 6ti9:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:34.4 occ:0.28 BR1 A:ND5201 0.0 34.4 0.3 C04 A:ND5201 1.9 26.8 0.4 C03 A:ND5201 2.8 49.3 0.5 H03 A:ND5201 2.8 59.2 0.4 C05 A:ND5201 2.9 40.0 0.4 H05 A:ND5201 3.0 48.0 0.4 HD22 A:LEU110 4.0 25.2 1.0 C02 A:ND5201 4.1 53.1 0.5 C06 A:ND5201 4.2 34.6 0.4 C01 A:ND5201 4.6 39.5 0.5 HD21 A:LEU110 4.8 25.2 1.0 CD2 A:LEU110 4.8 21.0 1.0 O A:HOH328 4.8 42.3 0.5

Bromine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:34.1 occ:0.34 BR8 A:ND5201 0.0 34.1 0.3 C06 A:ND5201 2.0 34.6 0.4 HG1 A:THR119 2.6 24.5 0.5 OG1 A:THR119 2.9 20.4 0.5 C01 A:ND5201 2.9 39.5 0.5 C05 A:ND5201 2.9 40.0 0.4 OG A:SER117 3.0 22.6 0.5 H05 A:ND5201 3.0 48.0 0.4 HB2 A:SER117 3.0 24.8 0.5 HG A:SER117 3.0 27.2 0.5 O07 A:ND5201 3.1 71.2 0.3 HB3 A:SER117 3.3 24.8 0.5 HA A:THR118 3.4 22.0 1.0 HB A:THR119 3.4 24.0 0.5 O A:SER117 3.5 18.1 0.5 HB A:THR119 3.6 21.3 0.5 H A:THR119 3.6 18.4 0.5 CB A:SER117 3.6 20.7 0.5 HG22 A:THR119 3.6 21.2 0.5 C A:SER117 3.6 17.6 0.5 HB2 A:SER117 3.6 22.9 0.5 C A:SER117 3.7 17.9 0.5 HB2 A:LEU110 3.7 19.7 1.0 CB A:THR119 3.7 20.0 0.5 O A:SER117 3.7 18.1 0.5 HB3 A:LEU110 3.7 19.7 1.0 N A:THR119 3.8 15.3 0.5 HO07 A:ND5201 3.8 85.4 0.4 N A:THR118 3.8 17.6 1.0 H A:LEU110 3.8 17.2 1.0 CB A:SER117 3.8 19.1 0.5 CA A:THR118 3.9 18.4 1.0 HA A:ALA109 3.9 18.4 1.0 C A:THR118 3.9 18.2 1.0 N A:THR119 3.9 16.3 0.5 H A:THR119 4.0 19.6 0.5 HG21 A:THR119 4.0 21.2 0.5 O A:HOH328 4.1 42.3 0.5 CG2 A:THR119 4.1 17.7 0.5 HB3 A:ALA108 4.1 21.0 1.0 O A:ALA108 4.2 18.8 1.0 CB A:LEU110 4.2 16.4 1.0 N A:LEU110 4.2 14.4 1.0 CB A:THR119 4.2 17.7 0.5 C04 A:ND5201 4.2 26.8 0.4 C02 A:ND5201 4.2 53.1 0.5 H A:THR118 4.2 21.1 0.5 H A:THR118 4.3 21.1 0.5 CA A:SER117 4.3 17.8 0.5 HG B:SER115 4.3 26.2 1.0 CA A:SER117 4.4 16.8 0.5 CA A:THR119 4.5 17.1 0.5 O A:THR118 4.5 20.9 1.0 C A:ALA108 4.5 17.8 1.0 HD22 A:LEU110 4.6 25.2 1.0 CA A:ALA109 4.6 15.3 1.0 CA A:THR119 4.6 15.5 0.5 C A:ALA109 4.6 15.8 1.0 HB3 A:SER117 4.7 22.9 0.5 OG A:SER117 4.7 25.4 0.5 C03 A:ND5201 4.8 49.3 0.5 N A:ALA109 4.8 15.7 1.0 HB1 A:ALA108 4.8 21.0 1.0 HG21 A:THR119 4.8 24.1 0.5 OG B:SER115 4.8 21.9 1.0 CA A:LEU110 4.8 14.3 1.0 CB A:ALA108 4.9 17.5 1.0 CG2 A:THR119 4.9 20.1 0.5 H A:SER117 4.9 18.9 0.5 HA A:SER117 4.9 21.4 0.5 H A:SER117 5.0 19.6 0.5

Bromine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:39.8 occ:0.38 BR1 B:ND5502 0.0 39.8 0.4 C04 B:ND5502 1.9 50.0 0.5 C03 B:ND5502 2.8 46.2 0.5 H03 B:ND5502 2.9 55.5 0.5 C05 B:ND5502 2.9 46.8 0.5 H05 B:ND5502 3.0 56.1 0.5 HD22 B:LEU110 3.5 25.2 1.0 C02 B:ND5502 4.1 54.4 0.5 C06 B:ND5502 4.1 23.1 0.5 CD2 B:LEU110 4.3 21.0 1.0 HD21 B:LEU110 4.4 25.2 1.0 O B:HOH620 4.5 31.5 0.5 HD23 B:LEU110 4.5 25.2 1.0 C01 B:ND5502 4.6 42.2 0.5

Bromine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Transthyretin (Ttr) Complexed with (E)-3-(((3,5-Dibromo-2- Hydroxybenzylidene)Amino)Oxy)Propanoic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:33.7 occ:0.24 BR8 B:ND5502 0.0 33.7 0.2 C06 B:ND5502 1.9 23.1 0.5 C01 B:ND5502 2.8 42.2 0.5 HG1 B:THR119 2.8 25.8 0.5 O07 B:ND5502 2.9 70.1 0.4 C05 B:ND5502 2.9 46.8 0.5 HG B:SER117 3.0 26.3 0.3 H05 B:ND5502 3.1 56.1 0.5 OG1 B:THR119 3.1 21.5 0.5 OG B:SER117 3.1 21.3 0.3 HA B:THR118 3.2 21.6 1.0 HG B:SER117 3.3 25.6 0.3 HB3 B:SER117 3.3 24.4 0.3 HB2 B:SER117 3.4 22.9 0.4 HG22 B:THR119 3.4 22.1 0.5 HB B:THR119 3.4 23.9 0.5 O B:SER117 3.4 18.2 0.3 H B:THR119 3.5 18.4 0.5 HB2 B:LEU110 3.5 19.5 1.0 O B:SER117 3.5 17.0 0.4 OG B:SER117 3.6 21.9 0.3 O B:SER117 3.6 17.9 0.3 H B:LEU110 3.6 18.6 1.0 HA B:ALA109 3.7 19.8 1.0 HO07 B:ND5502 3.7 84.1 0.5 HB3 B:LEU110 3.7 19.5 1.0 C B:SER117 3.7 18.1 0.3 HB3 B:SER117 3.7 22.9 0.4 C B:SER117 3.7 17.4 0.4 C B:SER117 3.7 18.0 0.3 HB B:THR119 3.7 22.2 0.5 N B:THR119 3.8 15.3 0.5 CB B:THR119 3.8 19.9 0.5 CA B:THR118 3.8 18.0 1.0 O B:ALA108 3.9 18.9 1.0 H B:THR119 3.9 20.1 0.5 CB B:SER117 3.9 20.3 0.3 N B:THR119 3.9 16.7 0.5 N B:THR118 3.9 17.4 1.0 C B:THR118 3.9 18.5 1.0 CB B:SER117 3.9 19.1 0.4 N B:LEU110 4.0 15.5 1.0 HB3 B:ALA108 4.0 23.6 1.0 HG21 B:THR119 4.0 22.1 0.5 CB B:LEU110 4.0 16.2 1.0 CG2 B:THR119 4.0 18.4 0.5 C02 B:ND5502 4.1 54.4 0.5 HB2 B:SER117 4.1 24.2 0.3 CB B:SER117 4.1 20.2 0.3 C04 B:ND5502 4.2 50.0 0.5 C B:ALA108 4.2 18.4 1.0 CA B:ALA109 4.3 16.5 1.0 CB B:THR119 4.3 18.5 0.5 C B:ALA109 4.3 17.1 1.0 HB1 B:ALA108 4.4 23.6 1.0 N B:ALA109 4.4 16.6 1.0 H B:THR118 4.4 20.8 0.3 H B:THR118 4.4 20.8 0.4 H B:THR118 4.5 20.8 0.3 CA B:SER117 4.5 17.9 0.3 CA B:SER117 4.5 16.7 0.4 O B:HOH620 4.5 31.5 0.5 CA B:THR119 4.5 17.6 0.5 HG A:SER115 4.5 29.6 1.0 CA B:SER117 4.6 17.8 0.3 CB B:ALA108 4.6 19.7 1.0 C03 B:ND5502 4.6 46.2 0.5 CA B:LEU110 4.6 15.8 1.0 CA B:THR119 4.6 16.0 0.5 O B:THR118 4.7 20.1 1.0 HD22 B:LEU110 4.7 25.2 1.0 HB2 B:SER117 4.7 24.4 0.3 HG23 B:THR119 4.9 22.1 0.5 H B:ALA109 4.9 19.9 1.0 HG21 B:THR119 4.9 23.7 0.5 HB3 B:SER117 5.0 24.2 0.3

L.Ciccone, S.Nencetti, N.Tonali, C.Fruchart-Gaillard, W.Shepard, E.Nuti, C.Camodeca, A.Rossello, E.Orlandini. Monoaryl Derivatives As Transthyretin Fibril Formation Inhibitors: Design, Synthesis, Biological Evaluation and Structural Analysis. Bioorg.Med.Chem. V. 28 15673 2020.
ISSN: ESSN 1464-3391
PubMed: 32828431
DOI: 10.1016/J.BMC.2020.115673