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

Fluorine in PDB 4rrs: 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: 4rrs was solved by A.A.Thomas, K.W.Hunt, B.Newhouse, R.J.Watts, X.Liu, G.P.A.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, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.99 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 74.970, 103.910, 99.860, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.7

Other elements in 4rrs:

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 4rrs). 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: 4rrs:

Fluorine binding site 1 out of 1 in 4rrs

Go back to Fluorine Binding Sites List in 4rrs
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:27.4
occ:1.00
F27 A:3UY502 0.0 27.4 1.0
C22 A:3UY502 1.3 24.8 1.0
N23 A:3UY502 2.3 25.7 1.0
C7 A:3UY502 2.4 25.4 1.0
O A:GLY291 2.8 22.6 1.0
C2 A:3UY502 2.9 24.8 1.0
C3 A:3UY502 3.1 24.4 1.0
CA A:GLY291 3.1 21.6 1.0
C A:GLY291 3.2 22.1 1.0
CD2 A:LEU91 3.3 28.8 1.0
C24 A:3UY502 3.5 25.4 1.0
CD1 A:LEU91 3.6 28.7 1.0
C26 A:3UY502 3.7 25.2 1.0
O A:HOH618 3.9 26.7 1.0
CG A:LEU91 3.9 28.7 1.0
C1 A:3UY502 4.0 25.7 1.0
C25 A:3UY502 4.1 26.2 1.0
C4 A:3UY502 4.2 23.7 1.0
N A:THR292 4.4 21.2 1.0
N A:GLY291 4.4 20.1 1.0
O A:SER290 4.5 20.9 1.0
CA A:GLY74 4.7 26.5 1.0
O A:HOH623 4.7 26.8 1.0
O A:HOH610 4.8 23.7 1.0
N15 A:3UY502 4.8 23.0 1.0
C14 A:3UY502 4.9 22.9 1.0
C A:SER290 4.9 20.8 1.0
C6 A:3UY502 4.9 24.0 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: Sun Dec 13 12:12:12 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy