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Fluorine in PDB 6e3z: Structure of Bace-1 in Complex with Ligand 8

Enzymatic activity of Structure of Bace-1 in Complex with Ligand 8

All present enzymatic activity of Structure of Bace-1 in Complex with Ligand 8:
3.4.23.46;

Protein crystallography data

The structure of Structure of Bace-1 in Complex with Ligand 8, PDB code: 6e3z was solved by P.L.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.45 / 1.94
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 232.178, 100.500, 63.968, 90.00, 103.22, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 6e3z:

The structure of Structure of Bace-1 in Complex with Ligand 8 also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Structure of Bace-1 in Complex with Ligand 8 (pdb code 6e3z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Structure of Bace-1 in Complex with Ligand 8, PDB code: 6e3z:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 1 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.6
occ:1.00
 F11 A:HRV401 0.0 32.6 1.0
C10 A:HRV401 1.4 31.9 1.0
F13 A:HRV401 2.2 32.6 1.0
F12 A:HRV401 2.2 32.3 1.0
C8 A:HRV401 2.3 29.5 1.0
O7 A:HRV401 2.8 29.6 1.0
C2 A:HRV401 3.7 29.8 1.0
CB A:TYR71 3.8 54.3 1.0
C6 A:HRV401 4.0 29.6 1.0
CG A:TYR71 4.1 51.9 1.0
CD1 A:TYR71 4.3 50.0 1.0
C1 A:HRV401 4.3 30.4 1.0
C14 A:HRV401 4.3 30.3 1.0
O A:HOH703 4.5 47.6 1.0
O A:GLN73 4.6 77.9 1.0
F31 A:HRV401 4.7 32.6 1.0
CD2 A:TYR71 4.7 50.2 1.0
C30 A:HRV401 4.8 31.5 1.0
N3 A:HRV401 4.8 28.6 1.0
N A:THR72 4.8 68.3 1.0
O A:HOH805 4.9 55.2 1.0
C4 A:HRV401 4.9 28.8 1.0
N A:GLN73 4.9 78.4 1.0

Fluorine binding site 2 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 2 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.3
occ:1.00
 F12 A:HRV401 0.0 32.3 1.0
C10 A:HRV401 1.4 31.9 1.0
F13 A:HRV401 2.2 32.6 1.0
F11 A:HRV401 2.2 32.6 1.0
C8 A:HRV401 2.4 29.5 1.0
O7 A:HRV401 2.7 29.6 1.0
C14 A:HRV401 2.8 30.3 1.0
C30 A:HRV401 3.0 31.5 1.0
C2 A:HRV401 3.1 29.8 1.0
O A:HOH703 3.2 47.6 1.0
F31 A:HRV401 3.2 32.6 1.0
O A:HOH805 3.4 55.2 1.0
C15 A:HRV401 3.4 30.5 1.0
C29 A:HRV401 3.7 30.6 1.0
C1 A:HRV401 3.9 30.4 1.0
C16 A:HRV401 4.1 30.6 1.0
C6 A:HRV401 4.1 29.6 1.0
C28 A:HRV401 4.2 30.8 1.0
N3 A:HRV401 4.3 28.6 1.0
O A:GLN73 4.5 77.9 1.0
O A:HOH652 4.5 41.5 1.0
O A:HOH666 4.6 39.0 1.0
C4 A:HRV401 4.7 28.8 1.0
CG A:TYR71 4.7 51.9 1.0
CD2 A:TYR71 4.8 50.2 1.0
CB A:TYR71 4.9 54.3 1.0

Fluorine binding site 3 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 3 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.6
occ:1.00
 F13 A:HRV401 0.0 32.6 1.0
C10 A:HRV401 1.3 31.9 1.0
F12 A:HRV401 2.2 32.3 1.0
F11 A:HRV401 2.2 32.6 1.0
C8 A:HRV401 2.4 29.5 1.0
F31 A:HRV401 2.8 32.6 1.0
CG A:TYR71 2.8 51.9 1.0
C1 A:HRV401 2.9 30.4 1.0
C2 A:HRV401 2.9 29.8 1.0
CD1 A:TYR71 3.0 50.0 1.0
CD2 A:TYR71 3.0 50.2 1.0
CB A:TYR71 3.3 54.3 1.0
C30 A:HRV401 3.3 31.5 1.0
C14 A:HRV401 3.4 30.3 1.0
CE1 A:TYR71 3.4 46.1 1.0
CE2 A:TYR71 3.4 47.1 1.0
O A:HOH703 3.5 47.6 1.0
O7 A:HRV401 3.6 29.6 1.0
CZ A:TYR71 3.6 44.8 1.0
N3 A:HRV401 4.3 28.6 1.0
C29 A:HRV401 4.5 30.6 1.0
O A:GLN73 4.5 77.9 1.0
C15 A:HRV401 4.6 30.5 1.0
OH A:TYR71 4.6 43.7 1.0
C6 A:HRV401 4.7 29.6 1.0
CA A:TYR71 4.8 58.4 1.0

Fluorine binding site 4 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 4 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.6
occ:1.00
 F31 A:HRV401 0.0 32.6 1.0
C30 A:HRV401 1.3 31.5 1.0
C29 A:HRV401 2.3 30.6 1.0
C14 A:HRV401 2.4 30.3 1.0
C1 A:HRV401 2.7 30.4 1.0
F13 A:HRV401 2.8 32.6 1.0
C2 A:HRV401 2.9 29.8 1.0
F12 A:HRV401 3.2 32.3 1.0
CE1 A:PHE108 3.3 32.8 1.0
CE2 A:TYR71 3.3 47.1 1.0
C10 A:HRV401 3.4 31.9 1.0
O A:HOH703 3.4 47.6 1.0
CZ A:TYR71 3.5 44.8 1.0
C15 A:HRV401 3.6 30.5 1.0
C28 A:HRV401 3.6 30.8 1.0
C8 A:HRV401 3.7 29.5 1.0
CD1 A:PHE108 3.8 35.0 1.0
OH A:TYR71 3.8 43.7 1.0
CD2 A:TYR71 3.9 50.2 1.0
C16 A:HRV401 4.1 30.6 1.0
CE1 A:TYR71 4.2 46.1 1.0
CD1 A:ILE118 4.2 29.4 1.0
N3 A:HRV401 4.3 28.6 1.0
CG A:TYR71 4.5 51.9 1.0
CZ A:PHE108 4.5 31.8 1.0
O A:HOH652 4.6 41.5 1.0
CD1 A:TYR71 4.6 50.0 1.0
F11 A:HRV401 4.7 32.6 1.0
O7 A:HRV401 4.7 29.6 1.0

Fluorine binding site 5 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 5 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:41.5
occ:1.00
 F11 B:HRV401 0.0 41.5 1.0
C10 B:HRV401 1.4 41.5 1.0
F12 B:HRV401 2.2 41.3 1.0
F13 B:HRV401 2.2 41.6 1.0
C8 B:HRV401 2.3 41.0 1.0
O7 B:HRV401 2.8 40.7 1.0
C2 B:HRV401 3.8 41.9 1.0
CB B:TYR71 3.9 58.4 1.0
C6 B:HRV401 4.0 39.9 1.0
O B:GLN73 4.1 70.2 1.0
C14 B:HRV401 4.3 42.9 1.0
CG B:TYR71 4.3 55.3 1.0
C1 B:HRV401 4.4 42.4 1.0
O B:HOH588 4.4 55.4 1.0
N B:GLN73 4.5 73.2 1.0
N B:THR72 4.5 66.7 1.0
CD1 B:TYR71 4.6 52.1 1.0
F31 B:HRV401 4.6 43.8 1.0
C30 B:HRV401 4.7 43.5 1.0
N3 B:HRV401 4.8 40.9 1.0
CB B:THR72 4.9 71.2 1.0
O B:HOH683 5.0 56.3 1.0
C4 B:HRV401 5.0 39.7 1.0

Fluorine binding site 6 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 6 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:41.3
occ:1.00
 F12 B:HRV401 0.0 41.3 1.0
C10 B:HRV401 1.4 41.5 1.0
F11 B:HRV401 2.2 41.5 1.0
F13 B:HRV401 2.2 41.6 1.0
C8 B:HRV401 2.4 41.0 1.0
O7 B:HRV401 2.8 40.7 1.0
C14 B:HRV401 2.9 42.9 1.0
C30 B:HRV401 3.1 43.5 1.0
C2 B:HRV401 3.1 41.9 1.0
O B:HOH588 3.2 55.4 1.0
F31 B:HRV401 3.4 43.8 1.0
C15 B:HRV401 3.4 43.7 1.0
C29 B:HRV401 3.8 43.6 1.0
O B:HOH683 4.0 56.3 1.0
C1 B:HRV401 4.1 42.4 1.0
C16 B:HRV401 4.1 44.9 1.0
C6 B:HRV401 4.2 39.9 1.0
C28 B:HRV401 4.2 44.2 1.0
O B:GLN73 4.3 70.2 1.0
N3 B:HRV401 4.4 40.9 1.0
O B:HOH609 4.4 56.5 1.0
C4 B:HRV401 4.8 39.7 1.0
CG B:TYR71 4.9 55.3 1.0
CB B:TYR71 4.9 58.4 1.0

Fluorine binding site 7 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 7 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:41.6
occ:1.00
 F13 B:HRV401 0.0 41.6 1.0
C10 B:HRV401 1.4 41.5 1.0
F11 B:HRV401 2.2 41.5 1.0
F12 B:HRV401 2.2 41.3 1.0
C8 B:HRV401 2.4 41.0 1.0
F31 B:HRV401 2.7 43.8 1.0
CG B:TYR71 2.8 55.3 1.0
C2 B:HRV401 3.0 41.9 1.0
C1 B:HRV401 3.0 42.4 1.0
CD1 B:TYR71 3.1 52.1 1.0
CB B:TYR71 3.2 58.4 1.0
CD2 B:TYR71 3.2 56.2 1.0
C30 B:HRV401 3.3 43.5 1.0
O B:HOH588 3.3 55.4 1.0
C14 B:HRV401 3.4 42.9 1.0
O7 B:HRV401 3.6 40.7 1.0
CE1 B:TYR71 3.8 50.1 1.0
CE2 B:TYR71 3.8 54.6 1.0
O B:GLN73 3.9 70.2 1.0
CZ B:TYR71 4.0 51.2 1.0
C29 B:HRV401 4.4 43.6 1.0
N3 B:HRV401 4.4 40.9 1.0
C15 B:HRV401 4.5 43.7 1.0
CA B:TYR71 4.6 59.7 1.0
C6 B:HRV401 4.7 39.9 1.0

Fluorine binding site 8 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 8 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:43.8
occ:1.00
 F31 B:HRV401 0.0 43.8 1.0
C30 B:HRV401 1.3 43.5 1.0
C14 B:HRV401 2.4 42.9 1.0
C29 B:HRV401 2.4 43.6 1.0
C1 B:HRV401 2.6 42.4 1.0
F13 B:HRV401 2.7 41.6 1.0
C2 B:HRV401 2.9 41.9 1.0
C10 B:HRV401 3.4 41.5 1.0
F12 B:HRV401 3.4 41.3 1.0
CE2 B:TYR71 3.4 54.6 1.0
CE1 B:PHE108 3.4 51.6 1.0
O B:HOH588 3.5 55.4 1.0
CZ B:TYR71 3.5 51.2 1.0
C15 B:HRV401 3.6 43.7 1.0
C8 B:HRV401 3.7 41.0 1.0
C28 B:HRV401 3.7 44.2 1.0
CD2 B:TYR71 3.8 56.2 1.0
CD1 B:PHE108 3.9 53.8 1.0
OH B:TYR71 3.9 48.9 1.0
CE1 B:TYR71 4.0 50.1 1.0
CD1 B:ILE118 4.1 39.8 1.0
C16 B:HRV401 4.1 44.9 1.0
N3 B:HRV401 4.2 40.9 1.0
CG B:TYR71 4.2 55.3 1.0
CD1 B:TYR71 4.3 52.1 1.0
CZ B:PHE108 4.5 51.0 1.0
O B:HOH609 4.6 56.5 1.0
F11 B:HRV401 4.6 41.5 1.0
O7 B:HRV401 4.7 40.7 1.0

Fluorine binding site 9 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 9 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:47.3
occ:1.00
 F11 C:HRV401 0.0 47.3 1.0
C10 C:HRV401 1.4 47.2 1.0
F13 C:HRV401 2.2 49.3 1.0
F12 C:HRV401 2.2 47.4 1.0
C8 C:HRV401 2.4 44.8 1.0
O7 C:HRV401 2.8 44.2 1.0
C2 C:HRV401 3.7 43.6 1.0
C6 C:HRV401 4.0 44.0 1.0
CB C:TYR71 4.0 72.1 1.0
CG C:TYR71 4.1 71.0 1.0
C14 C:HRV401 4.3 42.7 1.0
CD1 C:TYR71 4.3 69.5 1.0
C1 C:HRV401 4.3 43.8 1.0
F31 C:HRV401 4.6 43.7 1.0
C30 C:HRV401 4.7 42.9 1.0
O C:GLN73 4.7 88.2 1.0
CD2 C:TYR71 4.7 71.1 1.0
N3 C:HRV401 4.8 43.4 1.0
C4 C:HRV401 4.9 43.3 1.0
N C:THR72 5.0 81.4 1.0
C15 C:HRV401 5.0 43.0 1.0

Fluorine binding site 10 out of 16 in 6e3z

Go back to Fluorine Binding Sites List in 6e3z
Fluorine binding site 10 out of 16 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:47.4
occ:1.00
 F12 C:HRV401 0.0 47.4 1.0
C10 C:HRV401 1.4 47.2 1.0
F13 C:HRV401 2.2 49.3 1.0
F11 C:HRV401 2.2 47.3 1.0
C8 C:HRV401 2.4 44.8 1.0
C14 C:HRV401 2.7 42.7 1.0
O7 C:HRV401 2.7 44.2 1.0
C30 C:HRV401 2.9 42.9 1.0
C2 C:HRV401 3.0 43.6 1.0
C15 C:HRV401 3.2 43.0 1.0
F31 C:HRV401 3.3 43.7 1.0
C29 C:HRV401 3.6 42.7 1.0
C1 C:HRV401 3.8 43.8 1.0
C16 C:HRV401 3.8 42.6 1.0
C28 C:HRV401 4.0 42.7 1.0
C6 C:HRV401 4.1 44.0 1.0
N3 C:HRV401 4.2 43.4 1.0
O C:HOH671 4.2 47.2 1.0
C4 C:HRV401 4.6 43.3 1.0
N17 C:HRV401 4.9 41.5 1.0

Reference:

H.J.M.Gijsen, J.Lin, Y.Houpis. Discovery and Chemical Development of Jnj-50138803, A Clinical Candidate Bace Inhibitor To Be Published.
Page generated: Thu Aug 1 19:18:07 2024

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