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Bromine in PDB 3esn: Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide

Protein crystallography data

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide, PDB code: 3esn 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 / 1.35
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.654, 84.620, 64.937, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide (pdb code 3esn). 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)-2,6-Dimethylbenzamide, PDB code: 3esn:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3esn

Go back to Bromine Binding Sites List in 3esn
Bromine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide


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)-2,6-Dimethylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:27.1
occ:0.50
BRAE A:DZ1128 0.0 27.1 0.5
CAP A:DZ1128 1.9 17.5 0.5
CAJ A:DZ1128 2.8 19.5 0.5
CAS A:DZ1128 2.9 20.5 0.5
O A:HOH198 3.0 29.0 1.0
OAD A:DZ1128 3.1 22.0 0.5
NZ A:LYS15 3.6 22.0 1.0
CAR A:DZ1128 4.1 17.8 0.5
CAQ A:DZ1128 4.1 15.9 0.5
CE A:LYS15 4.1 20.1 1.0
CD1 A:LEU17 4.3 20.2 1.0
CAK A:DZ1128 4.6 17.3 0.5
CD A:LYS15 4.9 17.6 1.0

Bromine binding site 2 out of 4 in 3esn

Go back to Bromine Binding Sites List in 3esn
Bromine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide


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)-2,6-Dimethylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br128

b:25.6
occ:0.50
BRAF A:DZ1128 0.0 25.6 0.5
CAQ A:DZ1128 1.9 15.9 0.5
CAS A:DZ1128 2.8 20.5 0.5
CAK A:DZ1128 2.9 17.3 0.5
OAD A:DZ1128 3.0 22.0 0.5
CG2 A:THR106 3.9 19.2 1.0
CAP A:DZ1128 4.1 17.5 0.5
O A:HOH200 4.2 34.6 1.0
CAR A:DZ1128 4.2 17.8 0.5
CD A:LYS15 4.2 17.6 1.0
CB A:ALA108 4.3 16.1 1.0
CAJ A:DZ1128 4.6 19.5 0.5
CG2 A:VAL121 4.8 21.5 1.0
CB A:LYS15 5.0 15.5 1.0

Bromine binding site 3 out of 4 in 3esn

Go back to Bromine Binding Sites List in 3esn
Bromine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide


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)-2,6-Dimethylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:26.9
occ:0.50
BRAE B:DZ1128 0.0 26.9 0.5
CAP B:DZ1128 1.9 18.2 0.5
O B:HOH181 2.7 30.8 1.0
CAS B:DZ1128 2.8 19.8 0.5
CAJ B:DZ1128 2.9 17.6 0.5
OAD B:DZ1128 3.1 21.8 0.5
NZ B:LYS15 3.7 20.9 1.0
CE B:LYS15 4.0 19.9 1.0
CAQ B:DZ1128 4.1 18.2 0.5
CAR B:DZ1128 4.2 17.7 0.5
CD1 B:LEU17 4.3 22.5 1.0
CAK B:DZ1128 4.7 18.5 0.5
CD B:LYS15 4.9 18.3 1.0

Bromine binding site 4 out of 4 in 3esn

Go back to Bromine Binding Sites List in 3esn
Bromine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide


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)-2,6-Dimethylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br128

b:26.5
occ:0.50
BRAF B:DZ1128 0.0 26.5 0.5
CAQ B:DZ1128 1.9 18.2 0.5
CAK B:DZ1128 2.8 18.5 0.5
CAS B:DZ1128 2.9 19.8 0.5
OAD B:DZ1128 3.1 21.8 0.5
O B:HOH189 3.1 32.9 1.0
O B:HOH136 3.9 34.5 1.0
CG2 B:THR106 3.9 18.2 1.0
CAR B:DZ1128 4.1 17.7 0.5
CAP B:DZ1128 4.1 18.2 0.5
CG2 B:VAL121 4.3 21.3 1.0
CD B:LYS15 4.4 18.3 1.0
CB B:ALA108 4.4 15.3 1.0
CAJ B:DZ1128 4.6 17.6 0.5
CB B:THR106 4.8 16.8 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 02:11:44 2020

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