Fluorine in PDB 8hej: Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole

Protein crystallography data

The structure of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole, PDB code: 8hej was solved by H.Kim, S.Choi, C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.11 / 1.54
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 84.945, 42.685, 64.272, 90, 90, 90
R / Rfree (%) 18.6 / 22.3

Other elements in 8hej:

The structure of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole also contains other interesting chemical elements:

Bromine (Br) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole (pdb code 8hej). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole, PDB code: 8hej:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hej

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Fluorine binding site 1 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:100.3
occ:1.00
 F24 A:XHB202 0.0 100.3 1.0
C25 A:XHB202 1.4 90.2 1.0
C26 A:XHB202 2.4 84.1 1.0
C30 A:XHB202 2.4 85.5 1.0
C27 A:XHB202 3.6 84.2 1.0
C29 A:XHB202 3.7 80.1 1.0
CA A:SER52 3.9 21.8 1.0
CB A:SER52 4.1 23.9 1.0
C28 A:XHB202 4.1 71.2 1.0
O A:GLU51 4.2 25.1 1.0
CG A:PRO24 4.3 24.8 1.0
N A:SER52 4.7 22.2 1.0
F32 A:XHB202 4.8 100.0 1.0
F31 A:XHB202 4.8 82.9 1.0
CD A:PRO24 4.8 17.4 1.0
C A:GLU51 4.8 23.4 1.0
C A:SER52 4.9 18.0 1.0
O A:SER52 5.0 20.7 1.0

Fluorine binding site 2 out of 6 in 8hej

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Fluorine binding site 2 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:82.9
occ:1.00
 F31 A:XHB202 0.0 82.9 1.0
C29 A:XHB202 1.4 80.1 1.0
C28 A:XHB202 2.4 71.2 1.0
C30 A:XHB202 2.4 85.5 1.0
C33 A:XHB202 2.8 56.8 1.0
NZ A:LYS15 3.5 69.1 1.0
C27 A:XHB202 3.6 84.2 1.0
C25 A:XHB202 3.7 90.2 1.0
O34 A:XHB202 3.7 57.5 1.0
OE2 A:GLU54 3.8 49.2 1.0
C26 A:XHB202 4.1 84.1 1.0
CB A:SER52 4.2 23.9 1.0
O A:HOH363 4.2 41.2 1.0
CD A:GLU54 4.5 40.7 1.0
CE A:LYS15 4.6 51.6 1.0
O A:SER52 4.6 20.7 1.0
F32 A:XHB202 4.8 100.0 1.0
F24 A:XHB202 4.8 100.3 1.0
OG A:SER52 4.8 29.7 1.0
OE1 A:GLU54 5.0 42.3 1.0

Fluorine binding site 3 out of 6 in 8hej

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Fluorine binding site 3 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:100.0
occ:1.00
 F32 A:XHB202 0.0 100.0 1.0
C27 A:XHB202 1.4 84.2 1.0
C28 A:XHB202 2.4 71.2 1.0
C26 A:XHB202 2.4 84.1 1.0
C33 A:XHB202 2.8 56.8 1.0
O34 A:XHB202 2.9 57.5 1.0
CD2 A:LEU17 3.3 18.7 1.0
O A:SER52 3.5 20.7 1.0
CB A:PRO24 3.6 19.6 1.0
C29 A:XHB202 3.6 80.1 1.0
C25 A:XHB202 3.6 90.2 1.0
CD A:PRO24 3.7 17.4 1.0
CE A:LYS15 3.8 51.6 1.0
CA A:PRO24 3.9 17.0 1.0
N A:PRO24 3.9 14.3 1.0
CG A:PRO24 3.9 24.8 1.0
NZ A:LYS15 4.0 69.1 1.0
C30 A:XHB202 4.1 85.5 1.0
C A:SER52 4.4 18.0 1.0
O A:HOH363 4.4 41.2 1.0
CG A:LEU17 4.7 14.2 1.0
F31 A:XHB202 4.8 82.9 1.0
F24 A:XHB202 4.8 100.3 1.0
C A:SER23 4.8 18.6 1.0
CA A:SER52 5.0 21.8 1.0

Fluorine binding site 4 out of 6 in 8hej

Go back to Fluorine Binding Sites List in 8hej
Fluorine binding site 4 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:85.0
occ:1.00
 F24 B:XHB202 0.0 85.0 1.0
C25 B:XHB202 1.4 85.7 1.0
C26 B:XHB202 2.4 79.1 1.0
C30 B:XHB202 2.4 92.6 1.0
C27 B:XHB202 3.6 75.9 1.0
C29 B:XHB202 3.6 95.3 1.0
C28 B:XHB202 4.1 78.0 1.0
CB B:SER52 4.3 33.0 1.0
F32 B:XHB202 4.8 69.5 1.0
F31 B:XHB202 4.8 107.2 1.0
CA B:SER52 4.9 26.3 1.0

Fluorine binding site 5 out of 6 in 8hej

Go back to Fluorine Binding Sites List in 8hej
Fluorine binding site 5 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:107.2
occ:1.00
 F31 B:XHB202 0.0 107.2 1.0
C29 B:XHB202 1.4 95.3 1.0
C28 B:XHB202 2.4 78.0 1.0
C30 B:XHB202 2.4 92.6 1.0
C33 B:XHB202 2.9 57.2 1.0
NZ B:LYS15 3.3 63.1 1.0
O34 B:XHB202 3.6 51.5 1.0
C25 B:XHB202 3.7 85.7 1.0
C27 B:XHB202 3.7 75.9 1.0
C26 B:XHB202 4.1 79.1 1.0
OE2 B:GLU54 4.3 53.3 1.0
CE B:LYS15 4.7 45.0 1.0
F32 B:XHB202 4.8 69.5 1.0
F24 B:XHB202 4.8 85.0 1.0
BR08 B:XHF201 5.0 105.4 0.5

Fluorine binding site 6 out of 6 in 8hej

Go back to Fluorine Binding Sites List in 8hej
Fluorine binding site 6 out of 6 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:69.5
occ:1.00
 F32 B:XHB202 0.0 69.5 1.0
C27 B:XHB202 1.4 75.9 1.0
C28 B:XHB202 2.4 78.0 1.0
C26 B:XHB202 2.4 79.1 1.0
C33 B:XHB202 2.8 57.2 1.0
O34 B:XHB202 3.0 51.5 1.0
O B:SER52 3.1 25.4 1.0
CB B:PRO24 3.6 23.9 1.0
C25 B:XHB202 3.6 85.7 1.0
C29 B:XHB202 3.6 95.3 1.0
CG B:PRO24 3.7 29.3 1.0
CD B:PRO24 3.7 21.4 1.0
NZ B:LYS15 3.8 63.1 1.0
C B:SER52 3.9 22.9 1.0
CE B:LYS15 3.9 45.0 1.0
C30 B:XHB202 4.1 92.6 1.0
CA B:SER52 4.1 26.3 1.0
CA B:PRO24 4.3 19.7 1.0
CD2 B:LEU17 4.3 22.0 1.0
N B:PRO24 4.3 18.1 1.0
CB B:SER52 4.5 33.0 1.0
F24 B:XHB202 4.8 85.0 1.0
F31 B:XHB202 4.8 107.2 1.0
N B:GLY53 4.9 20.8 1.0

Reference:

S.Lee, S.Choi. Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole To Be Published.
Page generated: Fri Aug 2 20:06:54 2024

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