Atomistry » Fluorine » PDB 4qte-4rv6 » 4r5n
Atomistry »
  Fluorine »
    PDB 4qte-4rv6 »
      4r5n »

Fluorine in PDB 4r5n: 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Enzymatic activity of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

All present enzymatic activity of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4r5n was solved by G.P.A.Vigers, D.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.07 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.290, 103.910, 100.060, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23

Other elements in 4r5n:

The structure of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4r5n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4r5n:

Fluorine binding site 1 out of 1 in 4r5n

Go back to Fluorine Binding Sites List in 4r5n
Fluorine binding site 1 out of 1 in the 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:21.8
occ:1.00
 F27 A:3J9502 0.0 21.8 1.0
C22 A:3J9502 1.3 21.4 1.0
N23 A:3J9502 2.3 22.1 1.0
C7 A:3J9502 2.4 21.2 1.0
O A:GLY291 2.9 19.0 1.0
C2 A:3J9502 2.9 20.9 1.0
C3 A:3J9502 3.1 20.9 1.0
CA A:GLY291 3.1 19.5 1.0
C A:GLY291 3.2 19.4 1.0
CD2 A:LEU91 3.4 21.8 1.0
CD1 A:LEU91 3.4 21.3 1.0
C24 A:3J9502 3.5 21.8 1.0
C26 A:3J9502 3.7 21.9 1.0
CG A:LEU91 3.8 21.2 1.0
O A:HOH618 3.9 23.0 1.0
C1 A:3J9502 4.0 21.4 1.0
C25 A:3J9502 4.1 22.4 1.0
C4 A:3J9502 4.3 19.8 1.0
N A:THR292 4.3 19.1 1.0
N A:GLY291 4.4 18.4 1.0
O A:SER290 4.4 18.7 1.0
CA A:GLY74 4.4 23.1 1.0
O A:HOH623 4.6 24.5 1.0
N15 A:3J9502 4.7 19.1 1.0
O A:HOH610 4.8 21.0 1.0
C A:SER290 4.8 18.3 1.0
C14 A:3J9502 4.9 19.4 1.0

Reference:

A.A.Thomas, K.W.Hunt, B.Newhouse, R.J.Watts, X.Liu, G.P.Vigers, D.Smith, S.P.Rhodes, K.D.Brown, J.N.Otten, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, S.Rana, R.K.Delisle, K.Regal, A.D.Wright, R.Groneberg, J.Liao, K.Scearce-Levie, M.Siu, H.E.Purkey, J.P.Lyssikatos. 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25411915
DOI: 10.1021/JM5015132
Page generated: Thu Aug 1 05:30:54 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy