Fluorine in PDB 4y53: Endothiapepsin in Complex with Fragment 54

All present enzymatic activity of Endothiapepsin in Complex with Fragment 54:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fragment 54, PDB code: 4y53 was solved by N.Radeva, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.95 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.211, 72.620, 52.661, 90.00, 109.77, 90.00
R / Rfree (%)	18.5 / 20.6

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Fragment 54 (pdb code 4y53). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Fragment 54, PDB code: 4y53:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Endothiapepsin in Complex with Fragment 54


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 Fragment 54 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.6 occ:0.76 F1 A:47B402 0.0 20.6 0.8 C5 A:47B402 1.4 19.9 0.8 C A:47B402 2.3 20.2 0.8 C4 A:47B402 2.4 19.6 0.8 F A:47B402 2.7 20.9 0.8 O A:HOH629 3.2 12.7 1.0 OH A:TYR226 3.4 9.6 1.0 CD1 A:LEU224 3.4 10.0 1.0 O A:HOH744 3.5 21.4 1.0 C1 A:47B402 3.6 20.1 0.8 C3 A:47B402 3.6 19.0 0.8 CG A:LEU224 3.8 9.4 1.0 C2 A:47B402 4.1 19.5 0.8 O A:HOH575 4.6 14.7 1.0 CD2 A:LEU224 4.7 8.9 1.0 CE2 A:PHE291 4.7 13.2 1.0 CZ A:TYR226 4.7 9.5 1.0 C6 A:47B402 4.8 18.0 0.8 CB A:LEU224 4.9 8.7 1.0 CB A:THR223 5.0 9.1 1.0

Fluorine binding site 2 out of 4 in the Endothiapepsin in Complex with Fragment 54


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 Fragment 54 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.9 occ:0.76 F A:47B402 0.0 20.9 0.8 C A:47B402 1.4 20.2 0.8 C5 A:47B402 2.3 19.9 0.8 C1 A:47B402 2.4 20.1 0.8 F1 A:47B402 2.7 20.6 0.8 CD1 A:LEU224 3.1 10.0 1.0 CE2 A:PHE291 3.4 13.2 1.0 CD2 A:PHE291 3.5 13.2 1.0 C2 A:47B402 3.6 19.5 0.8 CG A:LEU224 3.6 9.4 1.0 C4 A:47B402 3.6 19.6 0.8 CD2 A:LEU224 3.7 8.9 1.0 C3 A:47B402 4.1 19.0 0.8 CZ A:PHE291 4.6 13.8 1.0 CD2 A:PHE280 4.7 10.6 1.0 CG A:PHE291 4.7 12.5 1.0 CG A:PHE280 4.7 10.1 1.0 CB A:PHE280 4.7 9.8 1.0 O A:HOH880 4.8 26.9 1.0

Fluorine binding site 3 out of 4 in the Endothiapepsin in Complex with Fragment 54


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 Fragment 54 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:27.9 occ:0.79 F1 A:47B403 0.0 27.9 0.8 C5 A:47B403 1.4 27.6 0.8 C A:47B403 2.3 27.7 0.8 C4 A:47B403 2.4 27.1 0.8 F A:47B403 2.7 28.0 0.8 O A:GLY80 3.2 28.3 1.0 C1 A:47B403 3.6 27.6 0.8 C3 A:47B403 3.6 27.0 0.8 C A:GLY80 3.9 27.0 1.0 CA A:ASP81 4.1 29.3 1.0 C2 A:47B403 4.1 27.2 0.8 O A:HOH667 4.1 38.7 1.0 CG1 A:ILE300 4.2 21.3 1.0 N A:ASP81 4.3 27.1 1.0 CD1 A:ILE300 4.4 19.9 1.0 CB A:ASP81 4.8 29.2 1.0 C6 A:47B403 4.9 26.7 0.8 CA A:GLY80 4.9 25.1 1.0

Fluorine binding site 4 out of 4 in the Endothiapepsin in Complex with Fragment 54


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Endothiapepsin in Complex with Fragment 54 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:28.0 occ:0.79 F A:47B403 0.0 28.0 0.8 C A:47B403 1.4 27.7 0.8 C5 A:47B403 2.4 27.6 0.8 C1 A:47B403 2.4 27.6 0.8 F1 A:47B403 2.7 27.9 0.8 OH A:TYR226 3.3 9.6 1.0 C2 A:47B403 3.6 27.2 0.8 C4 A:47B403 3.6 27.1 0.8 O A:HOH744 3.8 21.4 1.0 CZ A:TYR226 3.9 9.5 1.0 C3 A:47B403 4.1 27.0 0.8 CE1 A:TYR226 4.3 10.0 1.0 CB A:ASP81 4.4 29.2 1.0 CA A:ASP81 4.6 29.3 1.0 CE2 A:TYR226 4.6 9.2 1.0 O A:HOH629 4.8 12.7 1.0

N.Radeva, A.Heine, G.Klebe. Crystallographic Fragment Screening of An Entire Library To Be Published.