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

Go back to Fluorine Binding Sites List in 8hej
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

Go back to Fluorine Binding Sites List in 8hej
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

Go back to Fluorine Binding Sites List in 8hej
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy