Fluorine in PDB 8q14: Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171)

Enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171)

All present enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171), PDB code: 8q14 was solved by J.M.Mueller, S.Eckelt, G.Klebe, S.Glinca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.41 / 1.13
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.078, 72.663, 52.646, 90, 109.41, 90
R / Rfree (%) 15.9 / 17.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171) (pdb code 8q14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171), PDB code: 8q14:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8q14

Go back to Fluorine Binding Sites List in 8q14
Fluorine binding site 1 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:34.8
occ:0.69
 F23 A:IJS404 0.0 34.8 0.7
C22 A:IJS404 1.4 33.9 0.7
F25 A:IJS404 2.2 33.1 0.7
F24 A:IJS404 2.3 34.8 0.7
C21 A:IJS404 2.4 33.2 0.7
C20 A:IJS404 2.7 32.5 0.7
O A:SER115 3.6 16.7 1.0
C26 A:IJS404 3.7 33.3 0.7
OD2 A:ASP119 3.7 27.1 1.0
CD1 A:PHE116 3.8 16.2 1.0
CB A:ASP119 3.8 19.9 1.0
CE1 A:PHE116 4.0 17.4 1.0
C19 A:IJS404 4.1 31.9 0.7
CD1 A:ILE122 4.2 15.6 1.0
C A:SER115 4.2 16.0 1.0
O A:HOH595 4.2 31.0 1.0
CG A:ASP119 4.3 23.8 1.0
CA A:PHE116 4.3 14.8 1.0
O A:HOH663 4.4 15.2 1.0
N A:PHE116 4.5 14.9 1.0
CG A:PHE116 4.6 15.6 1.0
C27 A:IJS404 4.8 33.4 0.7
CB A:SER115 4.9 20.4 1.0
C18 A:IJS404 5.0 30.9 0.7
CZ A:PHE116 5.0 18.0 1.0

Fluorine binding site 2 out of 3 in 8q14

Go back to Fluorine Binding Sites List in 8q14
Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:34.8
occ:0.69
 F24 A:IJS404 0.0 34.8 0.7
C22 A:IJS404 1.4 33.9 0.7
F25 A:IJS404 2.3 33.1 0.7
F23 A:IJS404 2.3 34.8 0.7
C21 A:IJS404 2.4 33.2 0.7
C26 A:IJS404 2.8 33.3 0.7
C20 A:IJS404 3.6 32.5 0.7
O A:HOH595 3.6 31.0 1.0
CB A:SER115 3.8 20.4 1.0
O A:SER115 3.9 16.7 1.0
OD2 A:ASP81 4.1 37.8 1.0
C27 A:IJS404 4.2 33.4 0.7
C A:SER115 4.3 16.0 1.0
OG A:SER115 4.5 23.0 1.0
CA A:SER115 4.6 17.9 1.0
C19 A:IJS404 4.7 31.9 0.7
C18 A:IJS404 4.9 30.9 0.7
N A:PHE116 5.0 14.9 1.0

Fluorine binding site 3 out of 3 in 8q14

Go back to Fluorine Binding Sites List in 8q14
Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(2-Nitro-4-(Trifluoromethyl) Phenyl)-1,2,4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-171) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:33.1
occ:0.69
 F25 A:IJS404 0.0 33.1 0.7
C22 A:IJS404 1.4 33.9 0.7
F23 A:IJS404 2.2 34.8 0.7
F24 A:IJS404 2.3 34.8 0.7
C21 A:IJS404 2.4 33.2 0.7
C26 A:IJS404 3.1 33.3 0.7
C A:SER115 3.2 16.0 1.0
CB A:SER115 3.2 20.4 1.0
O A:SER115 3.3 16.7 1.0
N A:PHE116 3.3 14.9 1.0
CD1 A:PHE116 3.3 16.2 1.0
C20 A:IJS404 3.3 32.5 0.7
CE1 A:PHE116 3.5 17.4 1.0
CG A:PHE116 3.6 15.6 1.0
CA A:PHE116 3.7 14.8 1.0
CA A:SER115 3.8 17.9 1.0
CZ A:PHE116 3.9 18.0 1.0
CD2 A:PHE116 3.9 16.7 1.0
CE2 A:PHE116 4.1 17.8 1.0
CB A:SER83 4.2 25.7 1.0
CB A:PHE116 4.2 15.0 1.0
OG A:SER83 4.3 27.1 1.0
C27 A:IJS404 4.3 33.4 0.7
OD2 A:ASP81 4.4 37.8 1.0
OG A:SER115 4.5 23.0 1.0
C19 A:IJS404 4.5 31.9 0.7
O A:HOH595 4.6 31.0 1.0
N A:SER115 4.9 17.8 1.0
C18 A:IJS404 4.9 30.9 0.7

Reference:

J.M.Mueller, J.M.Mueller, S.Eckelt, G.Klebe, S.Glinca. N/A N/A.
Page generated: Sun Aug 11 11:20:57 2024

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