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Bromine in PDB 3cn4: Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide

Protein crystallography data

The structure of Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide, PDB code: 3cn4 was solved by S.Connelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.79 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.605, 85.230, 64.322, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 20.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide (pdb code 3cn4). 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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide, PDB code: 3cn4:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3cn4

Go back to Bromine Binding Sites List in 3cn4
Bromine binding site 1 out of 4 in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:38.1
occ:0.50
BRAC A:LJ5128 0.0 38.1 0.5
CAO A:LJ5128 1.9 31.1 0.5
CAJ A:LJ5128 2.9 30.4 0.5
CAR A:LJ5128 2.9 30.7 0.5
OAB A:LJ5128 3.1 32.4 0.5
NZ A:LYS15 3.4 27.2 1.0
CE A:LYS15 4.0 22.9 1.0
CAP A:LJ5128 4.2 30.2 0.5
CAN A:LJ5128 4.2 31.9 0.5
CAK A:LJ5128 4.7 30.6 0.5
CD A:LYS15 4.9 21.5 1.0
CD1 A:LEU17 4.9 21.6 1.0

Bromine binding site 2 out of 4 in 3cn4

Go back to Bromine Binding Sites List in 3cn4
Bromine binding site 2 out of 4 in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:35.5
occ:0.50
BRAD A:LJ5128 0.0 35.5 0.5
CAP A:LJ5128 1.9 30.2 0.5
CAK A:LJ5128 2.8 30.6 0.5
CAR A:LJ5128 2.9 30.7 0.5
OAB A:LJ5128 3.2 32.4 0.5
CG2 A:THR106 4.0 19.0 1.0
CAN A:LJ5128 4.1 31.9 0.5
CAO A:LJ5128 4.2 31.1 0.5
CB A:ALA108 4.2 18.9 1.0
CD A:LYS15 4.4 21.5 1.0
CAJ A:LJ5128 4.6 30.4 0.5
CG2 A:VAL121 4.8 23.5 1.0
CB A:LYS15 4.9 17.1 1.0
CB A:THR106 5.0 16.8 1.0

Bromine binding site 3 out of 4 in 3cn4

Go back to Bromine Binding Sites List in 3cn4
Bromine binding site 3 out of 4 in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:37.3
occ:0.50
BRAC B:LJ5128 0.0 37.3 0.5
CAO B:LJ5128 1.9 29.0 0.5
CAJ B:LJ5128 2.9 27.6 0.5
CAR B:LJ5128 2.9 29.6 0.5
OAB B:LJ5128 3.1 30.2 0.5
CG2 B:THR106 4.0 18.9 1.0
CAP B:LJ5128 4.2 28.8 0.5
CAN B:LJ5128 4.2 30.4 0.5
CD B:LYS15 4.2 20.4 1.0
CG2 B:VAL121 4.6 19.6 1.0
CAK B:LJ5128 4.7 29.6 0.5
CB B:THR106 4.9 16.5 1.0
CB B:ALA108 4.9 16.4 1.0
CE B:MET13 4.9 17.1 0.5

Bromine binding site 4 out of 4 in 3cn4

Go back to Bromine Binding Sites List in 3cn4
Bromine binding site 4 out of 4 in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:34.7
occ:0.50
BRAD B:LJ5128 0.0 34.7 0.5
CAP B:LJ5128 1.9 28.8 0.5
CAK B:LJ5128 2.7 29.6 0.5
CAR B:LJ5128 2.9 29.6 0.5
OAB B:LJ5128 3.1 30.2 0.5
CAN B:LJ5128 4.0 30.4 0.5
CAO B:LJ5128 4.1 29.0 0.5
CD1 B:LEU17 4.3 20.5 1.0
CE B:LYS15 4.4 22.1 1.0
CAJ B:LJ5128 4.6 27.6 0.5

Reference:

S.M.Johnson, S.Connelly, I.A.Wilson, J.W.Kelly. Toward Optimization of the Linker Substructure Common to Transthyretin Amyloidogenesis Inhibitors Using Biochemical and Structural Studies. J.Med.Chem. V. 51 6348 2008.
ISSN: ISSN 0022-2623
PubMed: 18811132
DOI: 10.1021/JM800435S
Page generated: Mon Jul 7 05:07:37 2025

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