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Fluorine in PDB 4b05: Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease

Enzymatic activity of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease

All present enzymatic activity of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease:
3.4.23.46;

Protein crystallography data

The structure of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease, PDB code: 4b05 was solved by F.Jeppsson, S.Eketjall, J.Janson, S.Karlstrom, S.Gustavsson, L.L.Olsson, A.C.Radesater, B.Ploeger, G.Cebers, K.Kolmodin, B.M.Swahn, S.Von Berg, T.Bueters, J.Falting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.33 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.529, 76.533, 104.161, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.5

Other elements in 4b05:

The structure of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease (pdb code 4b05). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease, PDB code: 4b05:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4b05

Go back to Fluorine Binding Sites List in 4b05
Fluorine binding site 1 out of 3 in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1391

b:22.9
occ:1.00
 F7 A:32D1391 0.0 22.9 1.0
C5 A:32D1391 1.3 27.2 1.0
C6 A:32D1391 2.3 30.6 1.0
C4 A:32D1391 2.4 24.6 1.0
OD2 A:ASP228 2.8 18.3 1.0
OG1 A:THR231 2.9 19.3 1.0
N34 A:32D1391 3.0 14.0 1.0
O A:HOH2225 3.1 24.9 1.0
C8 A:32D1391 3.1 22.7 1.0
O A:HOH2052 3.2 32.0 1.0
O A:HOH2105 3.4 36.2 1.0
C1 A:32D1391 3.6 32.7 1.0
C3 A:32D1391 3.7 27.8 1.0
CG A:ASP228 4.0 15.0 1.0
O A:HOH2224 4.1 34.5 1.0
C2 A:32D1391 4.1 30.7 1.0
O A:HOH2355 4.2 44.9 1.0
CB A:THR231 4.3 14.8 1.0
N9 A:32D1391 4.4 24.9 1.0
OD1 A:ASP228 4.5 15.5 1.0
O A:GLY230 4.6 18.1 1.0
C10 A:32D1391 4.8 28.0 1.0
C A:GLY230 4.9 18.7 1.0
CA A:THR231 4.9 14.6 1.0
N A:THR231 5.0 14.0 1.0

Fluorine binding site 2 out of 3 in 4b05

Go back to Fluorine Binding Sites List in 4b05
Fluorine binding site 2 out of 3 in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1391

b:36.4
occ:1.00
 F31 A:32D1391 0.0 36.4 1.0
C30 A:32D1391 1.4 34.8 1.0
F32 A:32D1391 2.2 36.0 1.0
C28 A:32D1391 2.5 31.2 1.0
OG A:SER35 2.8 15.9 1.0
CB A:SER35 3.2 15.6 1.0
C29 A:32D1391 3.3 31.0 1.0
N27 A:32D1391 3.3 34.7 1.0
O A:ASN37 3.5 14.8 1.0
CB A:ASN37 3.6 14.4 1.0
N A:ASN37 3.7 12.5 1.0
CA A:ASN37 4.0 14.1 1.0
C A:ASN37 4.1 16.6 1.0
O A:HOH2053 4.2 22.1 1.0
CG2 A:ILE118 4.3 18.1 1.0
N A:SER36 4.4 13.0 1.0
CA A:SER35 4.5 13.9 1.0
OD1 A:ASN37 4.5 17.5 1.0
C26 A:32D1391 4.5 35.2 1.0
CG A:ASN37 4.5 21.0 1.0
C24 A:32D1391 4.6 31.1 1.0
CZ2 A:TRP76 4.7 28.5 1.0
NE1 A:TRP76 4.7 27.8 1.0
C A:SER35 4.7 15.9 1.0
OD2 A:ASP32 4.7 19.8 1.0
CA A:GLY120 4.8 12.7 1.0
CH3 A:ACT1385 4.9 44.1 1.0
C A:SER36 4.9 15.9 1.0
CB A:ILE118 4.9 17.9 1.0
CE2 A:TRP76 5.0 29.2 1.0

Fluorine binding site 3 out of 3 in 4b05

Go back to Fluorine Binding Sites List in 4b05
Fluorine binding site 3 out of 3 in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1391

b:36.0
occ:1.00
 F32 A:32D1391 0.0 36.0 1.0
C30 A:32D1391 1.4 34.8 1.0
F31 A:32D1391 2.2 36.4 1.0
C28 A:32D1391 2.4 31.2 1.0
C29 A:32D1391 3.0 31.0 1.0
N27 A:32D1391 3.4 34.7 1.0
CB A:ILE118 3.6 17.9 1.0
CG2 A:ILE118 3.6 18.1 1.0
NE1 A:TRP76 3.7 27.8 1.0
CZ A:PHE108 3.9 27.7 1.0
CE1 A:PHE108 3.9 29.8 1.0
CD1 A:ILE118 3.9 29.4 1.0
CB A:ALA39 4.0 14.9 1.0
CE2 A:TRP76 4.1 29.2 1.0
CG1 A:ILE118 4.2 19.9 1.0
CZ2 A:TRP76 4.3 28.5 1.0
OG A:SER35 4.3 15.9 1.0
O A:ASN37 4.3 14.8 1.0
C24 A:32D1391 4.3 31.1 1.0
CD1 A:TRP76 4.5 27.9 1.0
C26 A:32D1391 4.5 35.2 1.0
CB A:ASN37 4.8 14.4 1.0
CA A:ILE118 4.8 13.8 1.0
O A:ILE118 4.9 15.8 1.0
C25 A:32D1391 4.9 32.3 1.0
CB A:SER35 5.0 15.6 1.0

Reference:

F.Jeppsson, S.Eketjall, J.Janson, S.Karlstrom, S.Gustavsson, L.L.Olsson, A.C.Radesater, B.Ploeger, G.Cebers, K.Kolmodin, B.M.Swahn, S.Von Berg, T.Bueters, J.Falting. Discovery of AZD3839, A Potent and Selective BACE1 Inhibitor Clinical Candidate For the Treatment of Alzheimer Disease. J. Biol. Chem. V. 287 41245 2012.
ISSN: ESSN 1083-351X
PubMed: 23048024
DOI: 10.1074/JBC.M112.409110
Page generated: Thu Aug 1 00:06:39 2024

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