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Fluorine in PDB 4l7j: 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: 4l7j 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) 36.00 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 73.110, 104.410, 49.891, 90.00, 94.95, 90.00
R / Rfree (%) 17.8 / 20.9

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 4l7j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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: 4l7j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4l7j

Go back to Fluorine Binding Sites List in 4l7j
Fluorine binding site 1 out of 2 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:35.8
occ:1.00
 F23 A:1W2501 0.0 35.8 1.0
C22 A:1W2501 1.4 32.6 1.0
C21 A:1W2501 2.4 30.8 1.0
C17 A:1W2501 2.4 27.8 1.0
C10 A:1W2501 2.8 28.0 1.0
C11 A:1W2501 2.8 26.5 1.0
CE1 A:TYR71 2.9 58.0 1.0
C9 A:1W2501 3.0 29.2 1.0
C12 A:1W2501 3.0 31.4 1.0
CD1 A:TYR71 3.3 59.0 1.0
CZ A:TYR71 3.3 55.0 1.0
C20 A:1W2501 3.6 32.1 1.0
C18 A:1W2501 3.6 27.5 1.0
OH A:TYR71 3.7 57.3 1.0
N7 A:1W2501 4.0 33.3 1.0
CG A:TYR71 4.1 55.6 1.0
CE2 A:TYR71 4.1 49.5 1.0
C8 A:1W2501 4.1 27.9 1.0
C19 A:1W2501 4.1 27.8 1.0
O15 A:1W2501 4.1 26.2 1.0
N13 A:1W2501 4.2 23.2 1.0
CD2 A:TYR71 4.4 51.8 1.0
F24 A:1W2501 4.7 37.1 1.0
C14 A:1W2501 4.7 25.6 1.0
CD1 A:PHE108 5.0 22.8 1.0

Fluorine binding site 2 out of 2 in 4l7j

Go back to Fluorine Binding Sites List in 4l7j
Fluorine binding site 2 out of 2 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:37.1
occ:1.00
 F24 A:1W2501 0.0 37.1 1.0
C20 A:1W2501 1.4 32.1 1.0
C21 A:1W2501 2.3 30.8 1.0
C19 A:1W2501 2.4 27.8 1.0
CH2 A:TRP115 3.1 24.9 1.0
O A:PHE108 3.1 29.5 1.0
O A:HOH717 3.2 33.4 1.0
CZ2 A:TRP115 3.3 23.1 1.0
CH3 A:ACT502 3.6 49.3 1.0
C22 A:1W2501 3.6 32.6 1.0
C18 A:1W2501 3.7 27.5 1.0
O A:HOH817 3.8 48.8 1.0
CD1 A:ILE110 3.9 24.8 1.0
C17 A:1W2501 4.1 27.8 1.0
CD1 A:PHE108 4.2 22.8 1.0
C A:PHE108 4.2 26.5 1.0
CE1 A:PHE108 4.2 27.7 1.0
CG1 A:ILE110 4.3 36.0 1.0
CZ3 A:TRP115 4.4 24.4 1.0
CE2 A:TRP115 4.7 21.2 1.0
CA A:PHE108 4.7 34.3 1.0
F23 A:1W2501 4.7 35.8 1.0
CG A:PHE108 4.8 29.5 1.0
CZ A:PHE108 4.9 26.0 1.0
C A:ACT502 5.0 49.8 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 03:23:35 2024

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