Atomistry » Fluorine » PDB 4l3o-4luv » 4l7j
Atomistry »
  Fluorine »
    PDB 4l3o-4luv »
      4l7j »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy