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Bromine in PDB 8q0y: Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1)

Enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1)

All present enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1), PDB code: 8q0y 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) 39.17 / 1.23
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.855, 72.626, 52.432, 90, 109.2, 90
R / Rfree (%) 13.2 / 15.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1) (pdb code 8q0y). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1), PDB code: 8q0y:

Bromine binding site 1 out of 1 in 8q0y

Go back to Bromine Binding Sites List in 8q0y
Bromine binding site 1 out of 1 in the Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Endothiapepsin in Complex with Ligand (3R,5R)-5-(3-(4-Bromophenyl)-1, 2,4-Oxadiazol-5-Yl)-3-(2-((Methyl(Prop-2-Yn-1-Yl)Amino)Methyl) Thiazol-4-Yl)Pyrrolidin-3-Ol (Cbws-Se-085.1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:32.3
occ:1.00
 BR22 A:IJ9402 0.0 32.3 1.0
C21 A:IJ9402 1.9 28.3 1.0
C20 A:IJ9402 2.8 29.0 1.0
C23 A:IJ9402 2.9 26.0 1.0
O A:SER115 3.5 16.4 1.0
C A:SER115 3.7 15.6 1.0
CD1 A:PHE116 3.7 14.7 1.0
CB A:SER115 3.7 20.3 1.0
CE1 A:PHE116 3.7 15.4 1.0
N A:PHE116 3.9 14.3 1.0
C19 A:IJ9402 4.1 27.3 1.0
CA A:PHE116 4.2 14.3 1.0
CG A:PHE116 4.2 14.1 1.0
C24 A:IJ9402 4.2 25.2 1.0
O A:HOH601 4.2 35.4 1.0
CZ A:PHE116 4.3 15.2 1.0
CA A:SER115 4.3 17.1 1.0
OG A:SER83 4.4 17.3 0.5
OD2 A:ASP81 4.6 24.0 1.0
C18 A:IJ9402 4.6 26.7 1.0
CD2 A:PHE116 4.7 14.7 1.0
CE2 A:PHE116 4.8 15.4 1.0
CB A:PHE116 4.8 14.2 1.0
OG A:SER115 4.9 22.8 1.0
CB A:SER83 4.9 16.2 0.5
CB A:ASP119 4.9 19.5 1.0
OG A:SER83 4.9 19.5 0.5
CB A:SER83 4.9 18.5 0.5

Reference:

J.M.Mueller, J.M.Mueller, S.Eckelt, G.Klebe, S.Glinca. N/A N/A.
Page generated: Sat Sep 28 08:39:39 2024

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