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Fluorine in PDB 4rrn: 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: 4rrn 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) 29.20 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.470, 103.840, 100.300, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.8

Other elements in 4rrn:

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 4rrn). 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: 4rrn:

Fluorine binding site 1 out of 1 in 4rrn

Go back to Fluorine Binding Sites List in 4rrn
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:21.9
occ:1.00
 F21 A:3UW502 0.0 21.9 1.0
C16 A:3UW502 1.3 21.2 1.0
N17 A:3UW502 2.3 21.8 1.0
C15 A:3UW502 2.4 21.0 1.0
C5 A:3UW502 2.9 20.8 1.0
O A:GLY291 3.0 18.6 1.0
C6 A:3UW502 3.0 20.4 1.0
CA A:GLY291 3.1 19.2 1.0
C A:GLY291 3.3 18.9 1.0
CD2 A:LEU91 3.4 20.5 1.0
CD1 A:LEU91 3.4 20.6 1.0
C18 A:3UW502 3.5 21.7 1.0
C20 A:3UW502 3.7 21.7 1.0
CG A:LEU91 3.9 20.5 1.0
O A:HOH618 3.9 22.5 1.0
C4 A:3UW502 4.1 20.7 1.0
C19 A:3UW502 4.1 21.9 1.0
C1 A:3UW502 4.2 19.6 1.0
N A:GLY291 4.4 18.0 1.0
O A:SER290 4.4 18.0 1.0
N A:THR292 4.4 18.7 1.0
CA A:GLY74 4.5 23.2 1.0
N22 A:3UW502 4.6 18.5 1.0
O A:HOH623 4.6 22.5 1.0
O A:HOH610 4.8 23.0 1.0
C A:SER290 4.9 17.8 1.0
C23 A:3UW502 5.0 18.4 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: Tue Jul 15 00:40:21 2025

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