Fluorine in PDB 5isk: Endothiapepsin in Complex with Fluorinated Primary Amine Fragment

All present enzymatic activity of Endothiapepsin in Complex with Fluorinated Primary Amine Fragment:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fluorinated Primary Amine Fragment, PDB code: 5isk 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)	42.60 / 1.14
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.133, 72.870, 52.718, 90.00, 109.28, 90.00
R / Rfree (%)	12 / 14.6

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Fluorinated Primary Amine Fragment (pdb code 5isk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Endothiapepsin in Complex with Fluorinated Primary Amine Fragment, PDB code: 5isk:

Fluorine binding site 1 out of 1 in the Endothiapepsin in Complex with Fluorinated Primary Amine Fragment


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 Fluorinated Primary Amine Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F408 b:24.3 occ:0.63 F A:6LZ408 0.0 24.3 0.6 C5 A:6LZ408 1.4 22.9 0.6 HD21 A:LEU125 2.2 17.9 0.6 C4 A:6LZ408 2.3 22.7 0.6 C6 A:6LZ408 2.3 22.8 0.6 HD11 A:LEU125 2.5 17.0 0.6 HZ A:PHE116 2.5 20.9 1.0 HD21 A:LEU125 2.5 11.8 0.4 HE1 A:PHE116 2.6 20.4 1.0 HD11 A:LEU125 2.6 11.1 0.4 HD22 A:LEU125 2.8 17.9 0.6 CD2 A:LEU125 2.8 14.9 0.6 HD13 A:LEU125 3.0 17.0 0.6 CD1 A:LEU125 3.0 14.2 0.6 HG A:LEU125 3.1 11.3 0.4 CZ A:PHE116 3.1 17.4 1.0 CE1 A:PHE116 3.2 17.0 1.0 CD2 A:LEU125 3.3 9.8 0.4 CD1 A:LEU125 3.4 9.2 0.4 CG A:LEU125 3.5 9.4 0.4 CG A:LEU125 3.5 14.5 0.6 C3 A:6LZ408 3.6 22.6 0.6 C7 A:6LZ408 3.6 22.1 0.6 HD23 A:LEU125 3.7 17.9 0.6 CE1 A:TYR79 3.8 15.6 1.0 HD23 A:LEU125 3.8 11.8 0.4 HD12 A:LEU125 3.9 11.1 0.4 CZ A:TYR79 3.9 15.1 1.0 HD12 A:LEU125 3.9 17.0 0.6 HG A:LEU125 3.9 17.4 0.6 CD1 A:TYR79 4.0 16.1 1.0 HD22 A:LEU125 4.0 11.8 0.4 HE1 A:TYR79 4.0 18.7 1.0 C2 A:6LZ408 4.1 22.1 0.6 HD13 A:LEU125 4.1 11.1 0.4 CE2 A:TYR79 4.2 15.6 1.0 CG A:TYR79 4.2 17.1 1.0 HD1 A:TYR79 4.3 19.3 1.0 HZ2 A:TRP42 4.3 16.3 1.0 CD2 A:TYR79 4.3 16.2 1.0 OH A:TYR79 4.4 14.6 1.0 HE1 A:TRP42 4.4 15.6 1.0 CE2 A:PHE116 4.5 17.2 1.0 CD1 A:PHE116 4.5 16.4 1.0 HE2 A:TYR79 4.6 18.8 1.0 HB2 A:LEU125 4.7 15.6 0.6 HH A:TYR79 4.7 17.5 1.0 O A:HOH666 4.8 47.9 1.0 CB A:LEU125 4.8 13.0 0.6 OD2 A:ASP33 4.8 11.7 1.0 HE2 A:PHE116 4.8 20.7 1.0 OG A:SER83 4.8 23.0 1.0 HD2 A:TYR79 4.9 19.4 1.0 HD1 A:PHE116 4.9 19.6 1.0 CB A:LEU125 5.0 9.3 0.4

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