Atomistry » Fluorine » PDB 5srx-5tbe » 5t1u
Atomistry »
  Fluorine »
    PDB 5srx-5tbe »
      5t1u »

Fluorine in PDB 5t1u: Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality

Enzymatic activity of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality

All present enzymatic activity of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality:
3.4.23.46;

Protein crystallography data

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1u was solved by K.D.Parris, F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.38 / 1.78
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.497, 102.497, 171.693, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 20.6

Other elements in 5t1u:

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality also contains other interesting chemical elements:

Iodine (I) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality (pdb code 5t1u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 5t1u

Go back to Fluorine Binding Sites List in 5t1u
Fluorine binding site 1 out of 5 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.4
occ:1.00
 F1 A:P6U401 0.0 32.4 1.0
C11 A:P6U401 1.4 33.6 1.0
C10 A:P6U401 2.3 30.7 1.0
C6 A:P6U401 2.4 28.8 1.0
C2 A:P6U401 2.9 31.6 1.0
C1 A:P6U401 2.9 29.9 1.0
C3 A:P6U401 3.1 27.4 1.0
CE2 A:TYR71 3.3 36.8 1.0
CD2 A:TYR71 3.4 37.2 1.0
CE1 A:PHE108 3.4 30.2 1.0
C9 A:P6U401 3.6 29.4 1.0
CD1 A:PHE108 3.6 28.6 1.0
C7 A:P6U401 3.6 26.4 1.0
C4 A:P6U401 4.0 28.7 1.0
CZ A:TYR71 4.0 38.8 1.0
CG A:TYR71 4.1 37.5 1.0
C8 A:P6U401 4.1 25.9 1.0
N1 A:P6U401 4.3 28.0 1.0
CE1 A:TYR71 4.6 47.1 1.0
CD1 A:TYR71 4.7 44.9 1.0
OH A:TYR71 4.7 41.5 1.0
F2 A:P6U401 4.7 30.6 1.0
CZ A:PHE108 4.7 28.6 1.0
CD1 A:ILE118 4.8 31.9 1.0
CB A:TYR71 4.9 37.9 1.0
CG A:PHE108 5.0 24.9 1.0

Fluorine binding site 2 out of 5 in 5t1u

Go back to Fluorine Binding Sites List in 5t1u
Fluorine binding site 2 out of 5 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.6
occ:1.00
 F2 A:P6U401 0.0 30.6 1.0
C9 A:P6U401 1.4 29.4 1.0
C8 A:P6U401 2.3 25.9 1.0
C10 A:P6U401 2.3 30.7 1.0
C12 A:P6U401 2.8 27.0 1.0
O A:HOH592 2.9 36.6 1.0
O A:HOH522 3.1 34.6 1.0
N3 A:P6U401 3.3 28.4 1.0
CH2 A:TRP115 3.4 27.1 1.0
CZ2 A:TRP115 3.5 24.8 1.0
C11 A:P6U401 3.6 33.6 1.0
C7 A:P6U401 3.6 26.4 1.0
C14 A:P6U401 3.8 32.6 1.0
O A:PHE108 3.9 26.6 1.0
C13 A:P6U401 4.1 32.3 1.0
C6 A:P6U401 4.1 28.8 1.0
CD1 A:ILE110 4.4 32.9 1.0
C15 A:P6U401 4.6 42.3 1.0
CZ3 A:TRP115 4.7 23.7 1.0
F1 A:P6U401 4.7 32.4 1.0
CE2 A:TRP115 4.7 24.5 1.0
CG1 A:ILE110 4.8 29.7 1.0
CD1 A:LEU30 4.9 30.7 1.0

Fluorine binding site 3 out of 5 in 5t1u

Go back to Fluorine Binding Sites List in 5t1u
Fluorine binding site 3 out of 5 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.0
occ:1.00
 F3 A:P6U401 0.0 33.0 1.0
C16 A:P6U401 1.3 34.0 1.0
F5 A:P6U401 2.1 30.2 1.0
F4 A:P6U401 2.1 35.1 1.0
C13 A:P6U401 2.3 32.3 1.0
C15 A:P6U401 2.8 42.3 1.0
C14 A:P6U401 2.8 32.6 1.0
O1 A:EDO405 3.0 26.7 0.8
H21 A:EDO405 3.0 29.8 0.8
N A:GLY13 3.2 26.8 1.0
CA A:GLY13 3.3 30.6 1.0
OG1 A:THR232 3.4 28.7 1.0
H22 A:EDO405 3.6 29.8 0.8
C2 A:EDO405 3.6 24.9 0.8
N3 A:P6U401 3.7 28.4 1.0
HO1 A:EDO405 3.7 32.0 0.8
C A:GLN12 3.8 28.3 1.0
C1 A:EDO405 3.8 36.4 0.8
O A:GLY11 3.8 32.1 1.0
O A:HOH548 3.9 32.8 1.0
C A:GLY11 4.1 28.5 1.0
O A:HOH533 4.2 41.2 1.0
C12 A:P6U401 4.3 27.0 1.0
N A:GLN12 4.3 26.8 1.0
CA A:GLN12 4.4 24.9 1.0
O A:GLN12 4.4 28.5 1.0
H11 A:EDO405 4.5 43.6 0.8
H12 A:EDO405 4.6 43.6 0.8
CB A:THR232 4.7 29.2 1.0
C A:GLY13 4.7 24.3 1.0
N A:THR232 4.8 28.1 1.0
CA A:GLY11 4.9 32.4 1.0
O2 A:EDO405 5.0 34.8 0.8
O A:GLY230 5.0 26.1 1.0
C A:GLY230 5.0 27.4 1.0
CA A:THR232 5.0 22.8 1.0

Fluorine binding site 4 out of 5 in 5t1u

Go back to Fluorine Binding Sites List in 5t1u
Fluorine binding site 4 out of 5 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:35.1
occ:1.00
 F4 A:P6U401 0.0 35.1 1.0
C16 A:P6U401 1.3 34.0 1.0
F3 A:P6U401 2.1 33.0 1.0
F5 A:P6U401 2.2 30.2 1.0
C13 A:P6U401 2.3 32.3 1.0
N3 A:P6U401 3.0 28.4 1.0
O A:GLY230 3.1 26.1 1.0
C A:GLY230 3.1 27.4 1.0
C15 A:P6U401 3.2 42.3 1.0
OG1 A:THR232 3.3 28.7 1.0
N A:THR232 3.3 28.1 1.0
N A:THR231 3.3 25.6 1.0
C A:THR231 3.4 29.7 1.0
CA A:THR231 3.5 28.5 1.0
O1 A:EDO405 3.6 26.7 0.8
O A:HOH548 3.6 32.8 1.0
O A:HOH692 3.6 30.4 1.0
C14 A:P6U401 3.7 32.6 1.0
C12 A:P6U401 3.8 27.0 1.0
HO1 A:EDO405 3.8 32.0 0.8
O A:HOH579 4.0 37.2 1.0
CA A:GLY230 4.0 21.4 1.0
O A:THR231 4.0 24.9 1.0
CA A:THR232 4.0 22.8 1.0
CB A:THR232 4.3 29.2 1.0
O A:SER229 4.5 24.1 1.0
H21 A:EDO405 4.7 29.8 0.8
O A:HOH533 4.8 41.2 1.0
O A:HOH743 4.8 41.7 1.0
C1 A:EDO405 4.9 36.4 0.8
N A:GLY230 4.9 22.6 1.0

Fluorine binding site 5 out of 5 in 5t1u

Go back to Fluorine Binding Sites List in 5t1u
Fluorine binding site 5 out of 5 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.2
occ:1.00
 F5 A:P6U401 0.0 30.2 1.0
C16 A:P6U401 1.3 34.0 1.0
F3 A:P6U401 2.1 33.0 1.0
F4 A:P6U401 2.2 35.1 1.0
C13 A:P6U401 2.3 32.3 1.0
C12 A:P6U401 2.9 27.0 1.0
N3 A:P6U401 2.9 28.4 1.0
C14 A:P6U401 3.2 32.6 1.0
CA A:GLY13 3.5 30.6 1.0
C A:GLY230 3.6 27.4 1.0
C15 A:P6U401 3.7 42.3 1.0
O A:GLY230 3.7 26.1 1.0
CA A:GLY230 3.7 21.4 1.0
CD1 A:LEU30 3.7 30.7 1.0
O A:HOH652 3.9 24.0 1.0
O A:HOH548 3.9 32.8 1.0
O A:SER229 3.9 24.1 1.0
N A:GLY13 4.2 26.8 1.0
H21 A:EDO405 4.3 29.8 0.8
O1 A:EDO405 4.3 26.7 0.8
N A:THR231 4.3 25.6 1.0
C8 A:P6U401 4.4 25.9 1.0
CD2 A:LEU30 4.5 28.2 1.0
CG A:LEU30 4.6 25.7 1.0
N A:GLY230 4.7 22.6 1.0
C A:GLN12 4.7 28.3 1.0
C A:SER229 4.7 21.1 1.0
C A:GLY13 4.8 24.3 1.0
HO1 A:EDO405 4.8 32.0 0.8
O A:GLN12 4.9 28.5 1.0
N A:TYR14 5.0 20.6 1.0

Reference:

C.R.Butler, K.Ogilvie, L.Martinez-Alsina, G.Barreiro, E.M.Beck, C.E.Nolan, K.Atchison, E.Benvenuti, L.Buzon, S.Doran, C.Gonzales, C.J.Helal, X.Hou, M.H.Hsu, E.F.Johnson, K.Lapham, L.Lanyon, K.Parris, B.T.O'neill, D.Riddell, A.Robshaw, F.Vajdos, M.A.Brodney. Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality. J. Med. Chem. V. 60 386 2017.
ISSN: ISSN 1520-4804
PubMed: 27997172
DOI: 10.1021/ACS.JMEDCHEM.6B01451
Page generated: Thu Aug 1 15:01:11 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