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Fluorine in PDB 4l7h: Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)

Enzymatic activity of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)

All present enzymatic activity of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1):
3.4.23.46;

Protein crystallography data

The structure of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1), PDB code: 4l7h was solved by M.P.Huestis, W.Liu, M.Volgraf, H.E.Purkey, W.Wang, C.Yu, P.Wu, D.Smith, G.Vigers, D.Dutcher, M.K.Geck Do, K.W.Hunt, M.Siu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.99 / 1.85
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 73.062, 104.679, 49.995, 90.00, 94.97, 90.00
R / Rfree (%) 18.7 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1) (pdb code 4l7h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1), PDB code: 4l7h:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4l7h

Go back to Fluorine Binding Sites List in 4l7h
Fluorine binding site 1 out of 4 in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:44.5
occ:0.50
 F23 A:1W1501 0.0 44.5 0.5
F23 A:1W1501 0.1 44.6 0.5
C22 A:1W1501 1.4 42.4 0.5
C22 A:1W1501 1.4 42.4 0.5
C21 A:1W1501 2.3 42.8 0.5
C21 A:1W1501 2.4 42.5 0.5
C17 A:1W1501 2.4 38.4 0.5
C17 A:1W1501 2.4 38.3 0.5
C10 A:1W1501 2.9 35.4 0.5
C12 A:1W1501 2.9 41.2 0.5
C10 A:1W1501 2.9 35.4 0.5
C9 A:1W1501 3.0 36.5 0.5
C9 A:1W1501 3.0 36.4 0.5
CD1 A:TYR71 3.1 46.8 1.0
C11 A:1W1501 3.1 38.1 0.5
C12 A:1W1501 3.1 42.1 0.5
C11 A:1W1501 3.1 36.8 0.5
CE1 A:TYR71 3.2 47.4 1.0
NE2 A:GLN73 3.5 86.7 1.0
CG A:TYR71 3.6 41.2 1.0
C20 A:1W1501 3.6 46.6 0.5
C20 A:1W1501 3.6 46.4 0.5
C18 A:1W1501 3.6 41.5 0.5
C18 A:1W1501 3.7 41.5 0.5
CZ A:TYR71 3.9 39.3 1.0
N7 A:1W1501 3.9 43.8 0.5
C8 A:1W1501 4.1 35.9 0.5
C19 A:1W1501 4.1 45.0 0.5
C8 A:1W1501 4.1 34.4 0.5
CD2 A:TYR71 4.1 41.3 1.0
C19 A:1W1501 4.1 44.9 0.5
N7 A:1W1501 4.2 42.5 0.5
CB A:TYR71 4.2 46.4 1.0
CE2 A:TYR71 4.3 42.7 1.0
CD A:GLN73 4.3 87.1 1.0
N15 A:1W1501 4.3 35.8 0.5
OE1 A:GLN73 4.3 85.3 1.0
N15 A:1W1501 4.4 35.5 0.5
O13 A:1W1501 4.5 38.7 0.5
O13 A:1W1501 4.5 38.0 0.5
OH A:TYR71 4.6 43.9 1.0
F24 A:1W1501 4.7 50.0 0.5
N26 A:1W1501 4.7 37.1 0.5
F24 A:1W1501 4.7 49.8 0.5
C25 A:1W1501 4.9 45.1 0.5
CE1 A:PHE108 4.9 44.9 1.0
CD1 A:PHE108 4.9 44.1 1.0
O A:HOH692 5.0 52.0 1.0
C14 A:1W1501 5.0 36.6 0.5
C4 A:1W1501 5.0 48.6 0.5
N5 A:1W1501 5.0 50.7 0.5

Fluorine binding site 2 out of 4 in 4l7h

Go back to Fluorine Binding Sites List in 4l7h
Fluorine binding site 2 out of 4 in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:44.6
occ:0.50
 F23 A:1W1501 0.0 44.6 0.5
F23 A:1W1501 0.1 44.5 0.5
C22 A:1W1501 1.3 42.4 0.5
C22 A:1W1501 1.3 42.4 0.5
C21 A:1W1501 2.3 42.8 0.5
C21 A:1W1501 2.3 42.5 0.5
C17 A:1W1501 2.4 38.4 0.5
C17 A:1W1501 2.4 38.3 0.5
C10 A:1W1501 2.9 35.4 0.5
C10 A:1W1501 2.9 35.4 0.5
C9 A:1W1501 2.9 36.5 0.5
C12 A:1W1501 3.0 41.2 0.5
C9 A:1W1501 3.0 36.4 0.5
CD1 A:TYR71 3.0 46.8 1.0
C11 A:1W1501 3.1 38.1 0.5
C12 A:1W1501 3.1 42.1 0.5
C11 A:1W1501 3.2 36.8 0.5
CE1 A:TYR71 3.2 47.4 1.0
NE2 A:GLN73 3.5 86.7 1.0
CG A:TYR71 3.6 41.2 1.0
C20 A:1W1501 3.6 46.6 0.5
C20 A:1W1501 3.6 46.4 0.5
C18 A:1W1501 3.6 41.5 0.5
C18 A:1W1501 3.6 41.5 0.5
CZ A:TYR71 3.8 39.3 1.0
N7 A:1W1501 4.0 43.8 0.5
C8 A:1W1501 4.0 35.9 0.5
C19 A:1W1501 4.1 45.0 0.5
C8 A:1W1501 4.1 34.4 0.5
C19 A:1W1501 4.1 44.9 0.5
CD2 A:TYR71 4.1 41.3 1.0
N7 A:1W1501 4.2 42.5 0.5
CE2 A:TYR71 4.2 42.7 1.0
CB A:TYR71 4.2 46.4 1.0
N15 A:1W1501 4.3 35.8 0.5
N15 A:1W1501 4.3 35.5 0.5
CD A:GLN73 4.4 87.1 1.0
OE1 A:GLN73 4.4 85.3 1.0
O13 A:1W1501 4.5 38.7 0.5
OH A:TYR71 4.6 43.9 1.0
O13 A:1W1501 4.6 38.0 0.5
F24 A:1W1501 4.7 50.0 0.5
F24 A:1W1501 4.7 49.8 0.5
N26 A:1W1501 4.8 37.1 0.5
CE1 A:PHE108 4.8 44.9 1.0
CD1 A:PHE108 4.8 44.1 1.0
C25 A:1W1501 4.9 45.1 0.5
O A:HOH692 5.0 52.0 1.0
C14 A:1W1501 5.0 36.6 0.5
C4 A:1W1501 5.0 48.6 0.5

Fluorine binding site 3 out of 4 in 4l7h

Go back to Fluorine Binding Sites List in 4l7h
Fluorine binding site 3 out of 4 in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:50.0
occ:0.50
 F24 A:1W1501 0.0 50.0 0.5
F24 A:1W1501 0.1 49.8 0.5
C20 A:1W1501 1.3 46.4 0.5
C20 A:1W1501 1.4 46.6 0.5
C21 A:1W1501 2.4 42.5 0.5
C21 A:1W1501 2.4 42.8 0.5
C19 A:1W1501 2.4 44.9 0.5
C19 A:1W1501 2.4 45.0 0.5
O A:PHE108 3.1 42.0 1.0
CH2 A:TRP115 3.2 40.1 1.0
O A:HOH692 3.3 52.0 1.0
CZ2 A:TRP115 3.6 36.9 1.0
C22 A:1W1501 3.6 42.4 0.5
C18 A:1W1501 3.6 41.5 0.5
C22 A:1W1501 3.6 42.4 0.5
C18 A:1W1501 3.6 41.5 0.5
CH3 A:ACT502 3.8 60.4 1.0
CD1 A:ILE110 3.9 43.1 1.0
C17 A:1W1501 4.1 38.3 0.5
C17 A:1W1501 4.1 38.4 0.5
C A:PHE108 4.2 40.2 1.0
CG1 A:ILE110 4.2 41.2 1.0
CD1 A:PHE108 4.4 44.1 1.0
CE1 A:PHE108 4.4 44.9 1.0
CZ3 A:TRP115 4.4 38.8 1.0
CD1 A:ILE118 4.5 68.3 1.0
F23 A:1W1501 4.7 44.6 0.5
F23 A:1W1501 4.7 44.5 0.5
CA A:PHE108 4.9 43.5 1.0
CE2 A:TRP115 5.0 38.6 1.0
CG A:PHE108 5.0 41.2 1.0
CZ A:PHE108 5.0 37.6 1.0

Fluorine binding site 4 out of 4 in 4l7h

Go back to Fluorine Binding Sites List in 4l7h
Fluorine binding site 4 out of 4 in the Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxy-Benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (Bace-1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:49.8
occ:0.50
 F24 A:1W1501 0.0 49.8 0.5
F24 A:1W1501 0.1 50.0 0.5
C20 A:1W1501 1.4 46.4 0.5
C20 A:1W1501 1.4 46.6 0.5
C21 A:1W1501 2.4 42.5 0.5
C19 A:1W1501 2.4 44.9 0.5
C21 A:1W1501 2.4 42.8 0.5
C19 A:1W1501 2.4 45.0 0.5
O A:PHE108 3.1 42.0 1.0
CH2 A:TRP115 3.2 40.1 1.0
O A:HOH692 3.3 52.0 1.0
CZ2 A:TRP115 3.5 36.9 1.0
C22 A:1W1501 3.6 42.4 0.5
C18 A:1W1501 3.6 41.5 0.5
C22 A:1W1501 3.7 42.4 0.5
C18 A:1W1501 3.7 41.5 0.5
CH3 A:ACT502 3.9 60.4 1.0
CD1 A:ILE110 4.0 43.1 1.0
C17 A:1W1501 4.1 38.3 0.5
C17 A:1W1501 4.2 38.4 0.5
C A:PHE108 4.2 40.2 1.0
CG1 A:ILE110 4.3 41.2 1.0
CE1 A:PHE108 4.3 44.9 1.0
CD1 A:PHE108 4.3 44.1 1.0
CZ3 A:TRP115 4.4 38.8 1.0
CD1 A:ILE118 4.5 68.3 1.0
F23 A:1W1501 4.7 44.6 0.5
F23 A:1W1501 4.7 44.5 0.5
CA A:PHE108 4.8 43.5 1.0
CG A:PHE108 4.9 41.2 1.0
CZ A:PHE108 4.9 37.6 1.0
CE2 A:TRP115 4.9 38.6 1.0

Reference:

M.P.Huestis, W.Liu, M.Volgraf, H.Purkey, C.Yu, W.Wang, D.Smith, G.Vigers, D.Dutcher, K.W.Hunt, M.Siu. Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (Bace-1) Tetrahedron Lett. 2013.
ISSN: ISSN 0040-4039
DOI: 10.1016/J.TETLET.2013.07.136
Page generated: Thu Aug 1 03:22:48 2024

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