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Fluorine in PDB 4acx: Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23

Enzymatic activity of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23

All present enzymatic activity of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23:
3.4.23.46;

Protein crystallography data

The structure of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23, PDB code: 4acx was solved by B.Swahn, J.Holenz, J.Kihlstrom, K.Kolmodin, J.Lindstrom, N.Plobeck, D.Rotticci, F.Sehgelmeble, M.Sundstrom, S.Von Berg, J.Falting, B.Georgievska, S.Gustavsson, J.Neelissen, M.Ek, L.L.Olsson, S.Berg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.64 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.009, 76.326, 104.730, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23 (pdb code 4acx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23, PDB code: 4acx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4acx

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Fluorine binding site 1 out of 4 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1504

b:23.1
occ:1.00
 F22 A:S8Z1504 0.0 23.1 1.0
C16 A:S8Z1504 1.4 21.2 1.0
F23 A:S8Z1504 2.2 22.8 1.0
C17 A:S8Z1504 2.3 18.8 1.0
C15 A:S8Z1504 2.4 19.0 1.0
N18 A:S8Z1504 2.9 15.4 1.0
N14 A:S8Z1504 3.0 17.5 1.0
C13 A:S8Z1504 3.2 15.6 1.0
CH3 A:ACT1503 3.5 56.8 1.0
OXT A:ACT1503 3.7 56.6 1.0
C A:ACT1503 3.8 56.8 1.0
O A:HOH2082 3.8 29.8 1.0
C19 A:S8Z1504 4.1 12.1 1.0
O A:HOH2169 4.2 32.8 1.0
OE1 A:GLN73 4.2 68.2 1.0
C29 A:S8Z1504 4.3 17.6 1.0
C12 A:S8Z1504 4.5 15.3 1.0
O A:ACT1503 4.6 56.0 1.0
CD2 A:TYR71 4.6 36.2 1.0
NE2 A:GLN73 4.7 65.2 1.0
CD A:GLN73 4.7 72.8 1.0
O A:HOH2171 4.7 19.7 1.0
C24 A:S8Z1504 4.8 17.1 1.0
N21 A:S8Z1504 4.8 9.1 1.0
N20 A:S8Z1504 4.9 13.3 1.0
CE2 A:TYR71 5.0 37.0 1.0

Fluorine binding site 2 out of 4 in 4acx

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Fluorine binding site 2 out of 4 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1504

b:22.8
occ:1.00
 F23 A:S8Z1504 0.0 22.8 1.0
C16 A:S8Z1504 1.4 21.2 1.0
F22 A:S8Z1504 2.2 23.1 1.0
C15 A:S8Z1504 2.3 19.0 1.0
C17 A:S8Z1504 2.4 18.8 1.0
O A:HOH2171 2.9 19.7 1.0
O A:HOH2082 2.9 29.8 1.0
NE2 A:GLN73 3.0 65.2 1.0
CD A:GLN73 3.5 72.8 1.0
OE1 A:GLN73 3.6 68.2 1.0
N18 A:S8Z1504 3.6 15.4 1.0
N14 A:S8Z1504 3.6 17.5 1.0
O A:HOH2169 3.9 32.8 1.0
C13 A:S8Z1504 4.0 15.6 1.0
OG1 A:THR231 4.3 14.5 1.0
O A:HOH2170 4.6 14.4 1.0
CG A:GLN73 4.7 53.4 1.0
C19 A:S8Z1504 4.9 12.1 1.0

Fluorine binding site 3 out of 4 in 4acx

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Fluorine binding site 3 out of 4 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1504

b:26.7
occ:1.00
 F32 A:S8Z1504 0.0 26.7 1.0
C31 A:S8Z1504 1.4 27.3 1.0
F33 A:S8Z1504 2.2 31.1 1.0
O30 A:S8Z1504 2.3 24.2 1.0
OD1 A:ASN37 3.2 14.0 1.0
CG A:ARG128 3.3 29.8 1.0
O A:HOH2035 3.4 14.7 1.0
C27 A:S8Z1504 3.6 20.7 1.0
CB A:ARG128 3.7 17.8 1.0
CG1 A:VAL69 3.7 29.8 1.0
CG2 A:VAL69 3.8 29.8 1.0
CZ2 A:TRP76 3.8 26.8 1.0
CG A:ASN37 3.8 23.8 1.0
NE1 A:TRP76 3.9 26.2 1.0
CB A:ASN37 4.2 8.7 1.0
CE2 A:TRP76 4.2 27.5 1.0
CB A:VAL69 4.2 30.1 1.0
C26 A:S8Z1504 4.3 19.9 1.0
O A:HOH2033 4.4 16.3 1.0
C28 A:S8Z1504 4.5 18.4 1.0
N A:ARG128 4.6 16.8 1.0
ND2 A:ASN37 4.6 14.5 1.0
CD A:ARG128 4.7 42.4 1.0
CA A:ARG128 4.8 17.2 1.0
CH2 A:TRP76 4.9 26.6 1.0
NE A:ARG128 5.0 54.1 1.0

Fluorine binding site 4 out of 4 in 4acx

Go back to Fluorine Binding Sites List in 4acx
Fluorine binding site 4 out of 4 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1504

b:31.1
occ:1.00
 F33 A:S8Z1504 0.0 31.1 1.0
C31 A:S8Z1504 1.4 27.3 1.0
F32 A:S8Z1504 2.2 26.7 1.0
O30 A:S8Z1504 2.3 24.2 1.0
O A:HOH2033 2.9 16.3 1.0
C27 A:S8Z1504 3.1 20.7 1.0
C26 A:S8Z1504 3.1 19.9 1.0
CZ2 A:TRP76 3.3 26.8 1.0
NE1 A:TRP76 3.4 26.2 1.0
CB A:ASN37 3.4 8.7 1.0
CE2 A:TRP76 3.7 27.5 1.0
OD1 A:ASN37 3.9 14.0 1.0
CG A:ASN37 3.9 23.8 1.0
O A:HOH2035 4.1 14.7 1.0
CB A:ALA39 4.2 12.3 1.0
C28 A:S8Z1504 4.4 18.4 1.0
C25 A:S8Z1504 4.5 18.6 1.0
CH2 A:TRP76 4.5 26.6 1.0
CA A:ASN37 4.6 8.7 1.0
CD1 A:TRP76 4.7 26.7 1.0
N A:ASN37 4.7 8.5 1.0
O A:ASN37 4.8 13.3 1.0
ND2 A:ASN37 4.9 14.5 1.0
C A:ASN37 5.0 13.4 1.0

Reference:

B.M.Swahn, J.Holenz, J.Kihlstrom, K.Kolmodin, J.Lindstrom, N.Plobeck, D.Rotticci, F.Sehgelmeble, M.Sundstrom, S.V.Berg, J.Falting, B.Georgievska, S.Gustavsson, J.Neelissen, M.Ek, L.L.Olsson, S.Berg. Aminoimidazoles As Bace-1 Inhibitors: the Challenge to Achieve in Vivo Brain Efficacy. Bioorg. Med. Chem. Lett. V. 22 1854 2012.
ISSN: ESSN 1464-3405
PubMed: 22325942
DOI: 10.1016/J.BMCL.2012.01.079
Page generated: Sun Dec 13 11:58:40 2020

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