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Bromine in PDB 3eso: Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide

Protein crystallography data

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide, PDB code: 3eso 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) 50.00 / 1.31
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.496, 85.002, 64.745, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 20.4

Other elements in 3eso:

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 4 in 3eso

Go back to Bromine Binding Sites List in 3eso
Bromine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide


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 N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:21.5
occ:0.50
BRAE A:DZ2128 0.0 21.5 0.5
CAQ A:DZ2128 1.9 15.7 0.5
CAJ A:DZ2128 2.8 14.1 0.5
CAP A:DZ2128 2.9 16.9 0.5
OAB A:DZ2128 3.2 19.3 0.5
O A:HOH133 3.4 38.0 1.0
O A:HOH174 3.8 32.9 1.0
CG2 A:THR106 4.0 17.0 1.0
CAS A:DZ2128 4.1 16.4 0.5
CD A:LYS15 4.1 17.8 1.0
CAR A:DZ2128 4.2 18.0 0.5
CAK A:DZ2128 4.7 17.2 0.5
CE A:MET13 4.7 21.5 1.0
CB A:LYS15 4.9 14.2 1.0
CB A:ALA108 4.9 14.9 1.0
NZ A:LYS15 4.9 22.6 1.0

Bromine binding site 2 out of 4 in 3eso

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


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 N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:34.7
occ:0.50
BRAF A:DZ2128 0.0 34.7 0.5
CAR A:DZ2128 1.9 18.0 0.5
CAK A:DZ2128 2.7 17.2 0.5
CAP A:DZ2128 2.9 16.9 0.5
OAB A:DZ2128 3.2 19.3 0.5
NZ A:LYS15 4.0 22.6 1.0
CAS A:DZ2128 4.0 16.4 0.5
CAQ A:DZ2128 4.1 15.7 0.5
CE A:LYS15 4.4 20.1 1.0
CD1 A:LEU17 4.5 17.2 1.0
CAJ A:DZ2128 4.6 14.1 0.5

Bromine binding site 3 out of 4 in 3eso

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


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 N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:24.9
occ:0.50
BRAE B:DZ2128 0.0 24.9 0.5
CAQ B:DZ2128 1.9 17.1 0.5
CAJ B:DZ2128 2.8 15.1 0.5
CAP B:DZ2128 2.9 17.7 0.5
OAB B:DZ2128 3.1 20.9 0.5
NZ B:LYS15 3.4 22.1 1.0
CE B:LYS15 3.9 19.1 1.0
CAS B:DZ2128 4.1 16.4 0.5
CAR B:DZ2128 4.1 17.3 0.5
CAK B:DZ2128 4.7 16.1 0.5
CD B:LYS15 4.8 17.3 1.0
CD1 B:LEU17 4.8 17.6 1.0

Bromine binding site 4 out of 4 in 3eso

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


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 N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:31.1
occ:0.50
BRAF B:DZ2128 0.0 31.1 0.5
CAR B:DZ2128 1.9 17.3 0.5
CAK B:DZ2128 2.7 16.1 0.5
CAP B:DZ2128 2.9 17.7 0.5
OAB B:DZ2128 3.1 20.9 0.5
O B:HOH166 3.6 38.5 1.0
CG2 B:THR106 3.8 17.0 1.0
O B:HOH191 3.8 33.7 1.0
CAS B:DZ2128 4.0 16.4 0.5
CAQ B:DZ2128 4.1 17.1 0.5
CD B:LYS15 4.3 17.3 1.0
CG2 B:VAL121 4.4 18.5 1.0
CB B:ALA108 4.5 14.1 1.0
CAJ B:DZ2128 4.6 15.1 0.5
CB B:THR106 4.7 15.5 1.0
CB B:LYS15 5.0 14.6 1.0
CE B:MET13 5.0 22.6 1.0

Reference:

S.M.Johnson, S.Connelly, I.A.Wilson, J.W.Kelly. Toward Optimization of the Second Aryl Substructure Common to Transthyretin Amyloidogenesis Inhibitors Using Biochemical and Structural Studies. J.Med.Chem. V. 52 1115 2009.
ISSN: ISSN 0022-2623
PubMed: 19191553
DOI: 10.1021/JM801347S
Page generated: Sat Dec 12 02:11:45 2020

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