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

Protein crystallography data

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

Bromine Binding Sites:

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 6ti9

Go back to Bromine Binding Sites List in 6ti9
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 6ti9

Go back to Bromine Binding Sites List in 6ti9
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 6ti9

Go back to Bromine Binding Sites List in 6ti9
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 6ti9

Go back to Bromine Binding Sites List in 6ti9
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

Reference:

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
Page generated: Thu Jul 11 02:43:29 2024

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