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

Enzymatic activity of 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;

Protein crystallography data

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

Fluorine Binding Sites:

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 7adg

Go back to Fluorine Binding Sites List in 7adg
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 7adg

Go back to Fluorine Binding Sites List in 7adg
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 7adg

Go back to Fluorine Binding Sites List in 7adg
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

Reference:

E.Hassaan, G.Klebe, A.Heine, J.Schiebel, H.Koester. Comparison of Cocktail Screening in X-Ray Crystallography Vs uc(Nmr) To Be Published.
Page generated: Fri Nov 5 13:10:06 2021

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