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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: Tue Jul 15 00:40:59 2025

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