Fluorine in PDB 7adg: Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin

All present enzymatic activity of Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin:
3.4.23.22;

The structure of Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin, PDB code: 7adg was solved by E.Hassaan, G.Klebe, A.Heine, J.Schiebel, H.Koester, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.90 / 1.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.358, 73.192, 52.74, 90, 109.73, 90
R / Rfree (%)	12.6 / 14.4

The binding sites of Fluorine atom in the Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin (pdb code 7adg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin, PDB code: 7adg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:25.5 occ:0.79 F11 A:8NE402 0.0 25.5 0.8 C10 A:8NE402 1.3 24.0 0.8 F12 A:8NE402 2.1 24.6 0.8 F13 A:8NE402 2.1 25.1 0.8 C3 A:8NE402 2.3 20.6 0.8 HG23 A:ILE300 2.8 21.8 0.3 HG23 A:ILE300 2.9 22.5 0.7 HA3 A:GLY80 3.0 29.5 1.0 C2 A:8NE402 3.0 18.8 0.8 HD11 A:ILE304 3.2 11.6 1.0 C4 A:8NE402 3.4 19.1 0.8 HG21 A:ILE300 3.4 21.8 0.3 HG21 A:ILE300 3.4 22.5 0.7 CG2 A:ILE300 3.4 18.1 0.3 CG2 A:ILE300 3.5 18.8 0.7 HG22 A:ILE300 3.7 21.8 0.3 HA2 A:GLY80 3.7 29.5 1.0 CA A:GLY80 3.8 24.6 1.0 HG22 A:ILE300 3.9 22.5 0.7 CD1 A:ILE304 4.0 9.7 1.0 HD13 A:ILE304 4.1 11.6 1.0 HD13 A:ILE300 4.2 23.3 0.7 C1 A:8NE402 4.3 16.7 0.8 HD12 A:ILE304 4.3 11.6 1.0 HD13 A:ILE300 4.4 22.2 0.3 C5 A:8NE402 4.5 16.9 0.8 HG12 A:ILE300 4.5 23.4 0.7 H A:GLY80 4.6 26.1 1.0 HG22 A:ILE302 4.6 19.0 1.0 N A:GLY80 4.7 21.8 1.0 C A:GLY80 4.7 26.4 1.0 O A:GLY80 4.8 26.6 1.0 HG12 A:ILE300 4.8 22.1 0.3 CB A:ILE300 4.8 18.1 0.3 CB A:ILE300 4.8 19.0 0.7 C6 A:8NE402 4.9 14.4 0.8 HA A:ILE300 4.9 21.3 0.3

Fluorine binding site 2 out of 3 in the Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:24.6 occ:0.79 F12 A:8NE402 0.0 24.6 0.8 C10 A:8NE402 1.3 24.0 0.8 F11 A:8NE402 2.1 25.5 0.8 F13 A:8NE402 2.1 25.1 0.8 C3 A:8NE402 2.3 20.6 0.8 C4 A:8NE402 2.7 19.1 0.8 HG22 A:ILE302 3.1 19.0 1.0 HD11 A:ILE304 3.1 11.6 1.0 HG22 A:ILE300 3.2 21.8 0.3 HG23 A:ILE300 3.2 22.5 0.7 HG21 A:ILE302 3.3 19.0 1.0 HG23 A:ILE300 3.3 21.8 0.3 HG22 A:ILE300 3.4 22.5 0.7 HG21 A:ILE300 3.4 22.5 0.7 HG21 A:ILE300 3.5 21.8 0.3 CG2 A:ILE300 3.5 18.1 0.3 CG2 A:ILE300 3.5 18.8 0.7 CG2 A:ILE302 3.5 15.8 1.0 C2 A:8NE402 3.6 18.8 0.8 HG23 A:ILE302 3.8 19.0 1.0 CD1 A:ILE304 4.0 9.7 1.0 C5 A:8NE402 4.1 16.9 0.8 HD13 A:ILE304 4.2 11.6 1.0 HG12 A:ILE304 4.4 9.6 1.0 O A:ILE300 4.6 18.1 0.3 HD12 A:ILE304 4.7 11.6 1.0 HD11 A:ILE217 4.7 11.7 1.0 CG1 A:ILE304 4.7 8.0 1.0 C1 A:8NE402 4.7 16.7 0.8 HA3 A:GLY80 4.8 29.5 1.0 HZ A:PHE194 4.8 16.0 1.0 HG13 A:ILE304 4.8 9.6 1.0 HD13 A:ILE217 4.8 11.7 1.0 O A:ILE300 4.9 19.8 0.7 CB A:ILE302 4.9 15.3 1.0 HD13 A:ILE300 5.0 23.3 0.7 C6 A:8NE402 5.0 14.4 0.8 HB A:ILE302 5.0 18.4 1.0

Fluorine binding site 3 out of 3 in the Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cocktail Experiment G: Fragments 216 and 338 at 90 Mm Concentration in Complex with Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:25.1 occ:0.79 F13 A:8NE402 0.0 25.1 0.8 C10 A:8NE402 1.3 24.0 0.8 F12 A:8NE402 2.1 24.6 0.8 F11 A:8NE402 2.1 25.5 0.8 C3 A:8NE402 2.3 20.6 0.8 C2 A:8NE402 2.9 18.8 0.8 C4 A:8NE402 3.5 19.1 0.8 HA3 A:GLY80 3.6 29.5 1.0 HA2 A:GLY80 3.6 29.5 1.0 HG23 A:ILE300 3.9 22.5 0.7 HG23 A:ILE300 4.0 21.8 0.3 CA A:GLY80 4.1 24.6 1.0 C1 A:8NE402 4.2 16.7 0.8 HG22 A:ILE300 4.4 21.8 0.3 HG22 A:ILE300 4.6 22.5 0.7 CG2 A:ILE300 4.6 18.1 0.3 CG2 A:ILE300 4.6 18.8 0.7 H A:GLY80 4.6 26.1 1.0 N A:GLY80 4.6 21.8 1.0 C5 A:8NE402 4.6 16.9 0.8 HG21 A:ILE300 4.8 22.5 0.7 HD11 A:ILE304 4.8 11.6 1.0 HG21 A:ILE300 4.8 21.8 0.3 HG22 A:ILE302 4.9 19.0 1.0 C6 A:8NE402 5.0 14.4 0.8

E.Hassaan, G.Klebe, A.Heine, J.Schiebel, H.Koester. Comparison of Cocktail Screening in X-Ray Crystallography Vs uc(Nmr) To Be Published.