Chlorine in PDB 5lwr: Endothiapepsin in Complex with A Derivative of Fragment 177

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

The structure of Endothiapepsin in Complex with A Derivative of Fragment 177, PDB code: 5lwr was solved by F.R.Ehrmann, 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)	28.12 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.207, 72.794, 52.616, 90.00, 109.24, 90.00
R / Rfree (%)	11.3 / 13.1

The binding sites of Chlorine atom in the Endothiapepsin in Complex with A Derivative of Fragment 177 (pdb code 5lwr). 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 A Derivative of Fragment 177, PDB code: 5lwr:

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


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 A Derivative of Fragment 177 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:14.0 occ:0.67 CL A:7B2401 0.0 14.0 0.7 C18 A:7B2401 1.7 13.0 0.7 N4 A:7B2401 2.6 12.5 0.7 C17 A:7B2401 2.7 13.2 0.7 OD2 A:ASP119 2.9 16.5 1.0 HD11 A:ILE10 3.2 14.3 1.0 HD12 A:ILE122 3.2 13.6 1.0 HD13 A:ILE10 3.3 14.3 1.0 C15 A:7B2401 3.4 14.5 0.7 C16 A:7B2401 3.4 15.8 0.7 CG A:ASP119 3.4 15.8 1.0 HB2 A:ASP119 3.4 18.2 1.0 CD1 A:ILE10 3.5 11.9 1.0 HD12 A:ILE10 3.5 14.3 1.0 O A:HOH696 3.8 17.1 1.0 N2 A:7B2401 3.9 11.8 0.7 CB A:ASP119 3.9 15.2 1.0 HD11 A:ILE122 4.0 13.6 1.0 O A:HOH674 4.0 27.8 1.0 C11 A:7B2401 4.0 13.1 0.7 CD1 A:ILE122 4.0 11.3 1.0 OD1 A:ASP119 4.1 16.2 1.0 HB3 A:ASP119 4.2 18.2 1.0 HB3 A:ALA16 4.4 12.6 1.0 HB2 A:ALA16 4.4 12.6 1.0 O A:HOH808 4.5 34.3 1.0 C10 A:7B2401 4.5 12.8 0.7 HB3 A:ASP15 4.6 14.2 1.0 HD13 A:ILE122 4.6 13.6 1.0 C19 A:7B2401 4.7 11.6 0.7 N3 A:7B2401 4.7 14.5 0.7 HG13 A:ILE122 4.7 11.7 1.0 O A:HOH876 4.8 52.2 1.0 CB A:ALA16 4.8 10.5 1.0 C9 A:7B2401 4.9 10.9 0.7 HG1 A:THR121 4.9 16.8 1.0 CG1 A:ILE122 5.0 9.8 1.0 C12 A:7B2401 5.0 14.2 0.7

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