Chlorine in PDB 4y54: Endothiapepsin in Complex with Fragment 56

All present enzymatic activity of Endothiapepsin in Complex with Fragment 56:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fragment 56, PDB code: 4y54 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 / 1.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.132, 72.690, 52.603, 90.00, 109.63, 90.00
R / Rfree (%)	15 / 18.7

The binding sites of Chlorine atom in the Endothiapepsin in Complex with Fragment 56 (pdb code 4y54). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Endothiapepsin in Complex with Fragment 56, PDB code: 4y54:

Chlorine binding site 1 out of 1 in the Endothiapepsin in Complex with Fragment 56


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Endothiapepsin in Complex with Fragment 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:19.9 occ:0.74 CL A:47E406 0.0 19.9 0.7 C6 A:47E406 1.7 15.8 0.7 C7 A:47E406 2.7 16.3 0.7 C5 A:47E406 2.7 16.9 0.7 C A:PHE253 3.5 7.5 1.0 OG A:SER289 3.6 9.3 0.3 CA A:PHE253 3.6 8.1 1.0 N A:PHE253 3.6 8.4 1.0 CG2 A:VAL252 3.7 10.5 1.0 N A:PRO254 3.7 8.2 1.0 OG A:SER289 3.7 9.6 0.7 O A:PHE253 3.8 7.1 1.0 C A:VAL252 3.9 9.2 1.0 C2 A:47E406 4.0 17.3 0.7 C4 A:47E406 4.0 17.3 0.7 O A:VAL252 4.1 10.0 1.0 O A:GLY241 4.1 14.2 1.0 CB A:VAL252 4.1 10.4 1.0 CB A:SER289 4.1 9.7 0.7 CD A:PRO254 4.1 7.5 1.0 CB A:SER289 4.2 9.6 0.3 CA A:PRO254 4.3 9.1 1.0 CE A:LYS243 4.4 25.2 1.0 C3 A:47E406 4.5 17.4 0.7 CA A:SER289 4.5 8.4 0.7 CG A:PRO254 4.5 9.7 1.0 CA A:SER289 4.5 8.7 0.3 CA A:VAL252 4.7 9.2 1.0 CG A:LYS243 4.7 18.1 1.0 C A:GLY241 5.0 11.9 1.0 CD A:LYS243 5.0 22.8 1.0

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