Chlorine in PDB 5lws: Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof

All present enzymatic activity of Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof, PDB code: 5lws was solved by J.Schiebel, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.55 / 1.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.327, 73.095, 53.029, 90.00, 109.83, 90.00
R / Rfree (%)	11.6 / 13.2

The structure of Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof (pdb code 5lws). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof, PDB code: 5lws:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof


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 177 and A Derivative Thereof within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:15.6 occ:0.63 CL A:7B2409 0.0 15.6 0.6 C18 A:7B2409 1.7 14.1 0.6 N4 A:7B2409 2.6 13.9 0.6 C17 A:7B2409 2.7 13.7 0.6 OD2 A:ASP119 2.9 16.6 1.0 HD11 A:ILE10 3.2 13.3 1.0 HD12 A:ILE122 3.2 13.9 1.0 HD13 A:ILE10 3.2 13.3 1.0 C15 A:7B2409 3.4 16.1 0.6 CG A:ASP119 3.4 14.6 1.0 C16 A:7B2409 3.4 18.8 0.6 HB2 A:ASP119 3.4 16.2 1.0 CD1 A:ILE10 3.5 11.1 1.0 HD12 A:ILE10 3.6 13.3 1.0 O A:HOH696 3.8 16.7 1.0 CB A:ASP119 3.9 13.5 1.0 N2 A:7B2409 3.9 13.4 0.6 HD11 A:ILE122 3.9 13.9 1.0 CD1 A:ILE122 4.0 11.6 1.0 C11 A:7B2409 4.0 13.9 0.6 O A:HOH674 4.0 30.4 1.0 HB3 A:ASP119 4.1 16.2 1.0 OD1 A:ASP119 4.1 14.9 1.0 HB3 A:ALA16 4.3 12.2 1.0 HB2 A:ALA16 4.3 12.2 1.0 C10 A:7B2409 4.4 13.5 0.6 O A:HOH808 4.5 31.9 1.0 HB3 A:ASP15 4.6 12.9 1.0 C19 A:7B2409 4.6 12.5 0.6 HD13 A:ILE122 4.6 13.9 1.0 HG13 A:ILE122 4.7 12.3 1.0 N3 A:7B2409 4.7 17.4 0.6 O A:HOH876 4.8 48.8 1.0 CB A:ALA16 4.8 10.2 1.0 C9 A:7B2409 4.9 10.9 0.6 CG1 A:ILE122 4.9 10.2 1.0 HG1 A:THR121 4.9 15.4 1.0 CG1 A:ILE10 5.0 9.7 1.0 C12 A:7B2409 5.0 16.4 0.6

Chlorine binding site 2 out of 2 in the Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Endothiapepsin in Complex with Fragment 177 and A Derivative Thereof within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:32.6 occ:0.64 CL A:7B4410 0.0 32.6 0.6 C4 A:7B4410 1.7 33.4 0.6 N1 A:7B4410 2.6 33.7 0.6 C5 A:7B4410 2.7 33.0 0.6 HD21 A:LEU224 3.1 11.2 1.0 C13 A:7B2409 3.2 17.9 0.6 HD11 A:LEU224 3.2 12.9 1.0 C6 A:7B4410 3.3 33.2 0.6 HD2 A:PHE280 3.4 9.7 1.0 O A:HOH702 3.4 37.8 1.0 HG21 A:THR223 3.4 11.5 1.0 HB3 A:PHE280 3.6 9.4 1.0 OD1 A:ASP15 3.7 14.7 1.0 CD2 A:PHE280 3.7 8.1 1.0 HD2 A:PHE291 3.8 12.3 1.0 N A:7B4410 3.9 33.6 0.6 HG A:LEU224 3.9 10.3 1.0 CD2 A:LEU224 3.9 9.3 1.0 C2 A:7B4410 4.0 32.1 0.6 CD1 A:LEU224 4.1 10.8 1.0 CG A:PHE280 4.1 7.3 1.0 CG A:LEU224 4.2 8.6 1.0 CG2 A:THR223 4.2 9.6 1.0 HG22 A:THR223 4.2 11.5 1.0 CB A:PHE280 4.2 7.8 1.0 HB A:THR223 4.3 9.9 1.0 C3 A:7B4410 4.4 32.4 0.6 HB2 A:PHE280 4.4 9.4 1.0 HE2 A:PHE291 4.4 13.5 1.0 HD23 A:LEU224 4.4 11.2 1.0 CD2 A:PHE291 4.5 10.3 1.0 CE2 A:PHE280 4.5 9.0 1.0 C12 A:7B2409 4.5 16.4 0.6 HD12 A:LEU224 4.6 12.9 1.0 HD22 A:LEU224 4.6 11.2 1.0 HE2 A:PHE280 4.6 10.8 1.0 N2 A:7B4410 4.7 32.7 0.6 HD13 A:LEU224 4.7 12.9 1.0 CB A:THR223 4.7 8.3 1.0 CE2 A:PHE291 4.8 11.2 1.0 CG A:ASP15 4.8 13.4 1.0 C14 A:7B2409 4.9 18.4 0.6 HG23 A:THR223 5.0 11.5 1.0 C1 A:7B4410 5.0 31.4 0.6

J.Cramer, J.Schiebel, T.Wulsdorf, K.Grohe, E.E.Najbauer, F.R.Ehrmann, N.Radeva, N.Zitzer, U.Linne, R.Linser, A.Heine, G.Klebe. A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch Out For the Red Herring. Angew. Chem. Int. Ed. Engl. V. 56 1908 2017.
ISSN: ESSN 1521-3773
PubMed: 28097765
DOI: 10.1002/ANIE.201609824