Fluorine in PDB 4y5k: Endothiapepsin in Complex with Fragment 274

All present enzymatic activity of Endothiapepsin in Complex with Fragment 274:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fragment 274, PDB code: 4y5k was solved by X.Wang, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.51 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.306, 73.232, 52.845, 90.00, 109.41, 90.00
R / Rfree (%)	12.1 / 15

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Fragment 274 (pdb code 4y5k). 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 Fragment 274, PDB code: 4y5k:

Fluorine binding site 1 out of 1 in the Endothiapepsin in Complex with Fragment 274


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 274 within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:18.6 occ:1.00 F A:489406 0.0 18.6 1.0 C5 A:489406 1.4 16.8 1.0 C6 A:489406 2.3 16.3 1.0 C4 A:489406 2.3 16.2 1.0 HG21 A:ILE302 2.6 27.1 1.0 HD11 A:ILE304 2.8 13.6 1.0 HG22 A:ILE302 2.9 27.1 1.0 CG2 A:ILE302 3.0 22.6 1.0 HG23 A:ILE302 3.0 27.1 1.0 HD11 A:ILE217 3.2 14.5 1.0 HG12 A:ILE304 3.2 11.9 1.0 CD1 A:ILE304 3.5 11.3 1.0 HD13 A:ILE217 3.5 14.5 1.0 HD13 A:ILE304 3.5 13.6 1.0 C7 A:489406 3.6 14.1 1.0 C3 A:489406 3.6 15.2 1.0 HG21 A:ILE300 3.7 28.1 1.0 CG1 A:ILE304 3.8 9.9 1.0 CD1 A:ILE217 3.8 12.1 1.0 HG22 A:ILE300 3.9 28.1 1.0 HG13 A:ILE304 4.1 11.9 1.0 CG2 A:ILE300 4.1 23.5 1.0 C2 A:489406 4.1 14.3 1.0 HG23 A:ILE300 4.1 28.1 1.0 HG12 A:ILE217 4.4 12.8 1.0 HD12 A:ILE304 4.4 13.6 1.0 HD13 A:ILE302 4.4 32.1 1.0 CB A:ILE302 4.5 22.4 1.0 HD12 A:ILE217 4.5 14.5 1.0 O A:HOH587 4.6 45.4 1.0 CG1 A:ILE217 4.7 10.6 1.0 HB A:ILE302 4.7 26.9 1.0 HZ A:PHE194 4.9 16.9 1.0 HG23 A:ILE304 5.0 10.4 1.0

X.Wang, A.Heine, G.Klebe. Crystallographic Fragment Sreening of An Entire Library To Be Published.