Chlorine in PDB 8c6t: Fragment Screening Hit IV Bound to Endothiapepsin

All present enzymatic activity of Fragment Screening Hit IV Bound to Endothiapepsin:
3.4.23.22;

The structure of Fragment Screening Hit IV Bound to Endothiapepsin, PDB code: 8c6t was solved by J.N.Wiese, M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.57 / 1.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.33, 73.51, 53.02, 90, 110.04, 90
R / Rfree (%)	11.9 / 13.5

The binding sites of Chlorine atom in the Fragment Screening Hit IV Bound to Endothiapepsin (pdb code 8c6t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Fragment Screening Hit IV Bound to Endothiapepsin, PDB code: 8c6t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Fragment Screening Hit IV Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment Screening Hit IV Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:28.4 occ:0.58 CL09 A:TV6402 0.0 28.4 0.6 C08 A:TV6402 1.8 21.2 0.6 C10 A:TV6402 2.7 17.3 0.6 C07 A:TV6402 2.8 24.1 0.6 O A:HOH970 3.9 43.6 1.0 C11 A:TV6402 4.0 17.5 0.6 C06 A:TV6402 4.0 21.8 0.6 O A:HOH539 4.1 28.1 1.0 CB A:ALA165 4.4 16.9 1.0 O A:PRO166 4.4 13.5 1.0 C13 A:TV6402 4.5 23.7 0.6 CD A:PRO166 4.7 16.2 1.0

Chlorine binding site 2 out of 4 in the Fragment Screening Hit IV Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment Screening Hit IV Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:17.0 occ:0.58 CL12 A:TV6402 0.0 17.0 0.6 C11 A:TV6402 1.8 17.5 0.6 C10 A:TV6402 2.7 17.3 0.6 C13 A:TV6402 2.8 23.7 0.6 O A:GLY167 3.3 10.3 1.0 O A:HOH599 3.5 15.1 1.0 C A:GLY167 3.6 9.8 1.0 N A:GLY167 3.7 11.7 1.0 OG1 A:THR168 3.7 11.4 1.0 CA A:GLY167 3.7 10.6 1.0 C A:PRO166 3.8 12.0 1.0 O A:HOH576 3.8 15.9 1.0 O A:PRO166 3.9 13.5 1.0 CB A:PRO166 3.9 16.4 1.0 C08 A:TV6402 4.0 21.2 0.6 CG2 A:THR6 4.0 10.9 1.0 C06 A:TV6402 4.0 21.8 0.6 OG1 A:THR6 4.2 12.2 1.0 CA A:PRO166 4.5 13.1 1.0 C07 A:TV6402 4.5 24.1 0.6 N A:THR168 4.6 9.2 1.0 CB A:THR6 4.6 10.7 1.0 CB A:THR168 5.0 11.0 1.0

Chlorine binding site 3 out of 4 in the Fragment Screening Hit IV Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fragment Screening Hit IV Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:65.3 occ:0.68 CL09 A:TV6403 0.0 65.3 0.7 C08 A:TV6403 1.8 27.1 0.7 C07 A:TV6403 2.7 34.9 0.7 C10 A:TV6403 2.7 33.5 0.7 O A:GLY80 3.0 39.8 1.0 CA A:GLY80 3.7 37.1 1.0 C A:GLY80 3.7 38.7 1.0 CG2 A:ILE300 4.0 27.9 1.0 C06 A:TV6403 4.0 33.5 0.7 C11 A:TV6403 4.0 23.4 0.7 CG1 A:ILE300 4.3 27.4 1.0 CA A:ILE300 4.3 28.6 1.0 CB A:ILE300 4.4 27.4 1.0 C13 A:TV6403 4.5 33.1 0.7 O A:ILE300 4.7 32.9 1.0 N A:ASP81 5.0 39.3 1.0 O A:GLY299 5.0 36.4 1.0

Chlorine binding site 4 out of 4 in the Fragment Screening Hit IV Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fragment Screening Hit IV Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:31.2 occ:0.68 CL12 A:TV6403 0.0 31.2 0.7 C11 A:TV6403 1.8 23.4 0.7 C13 A:TV6403 2.7 33.1 0.7 C10 A:TV6403 2.7 33.5 0.7 CE1 A:TYR226 3.3 12.0 1.0 CZ A:TYR226 3.5 12.2 1.0 OH A:TYR226 3.7 13.7 1.0 O A:HOH721 3.8 41.0 1.0 CD1 A:TYR226 3.9 11.1 1.0 CD1 A:ILE304 4.0 15.7 1.0 C06 A:TV6403 4.0 33.5 0.7 CG2 A:THR222 4.0 13.9 1.0 C08 A:TV6403 4.0 27.1 0.7 CE2 A:TYR226 4.1 11.7 1.0 CD1 A:ILE300 4.2 27.2 1.0 O A:HOH730 4.4 13.4 1.0 CG A:TYR226 4.5 9.9 1.0 C07 A:TV6403 4.5 34.9 0.7 OG1 A:THR222 4.5 14.8 1.0 CD2 A:TYR226 4.6 10.8 1.0 CB A:THR222 4.9 12.7 1.0

M.Buhrmann, S.Kallepu, J.D.Warmuth, J.N.Wiese, C.Ehrt, H.Vatheuer, W.Hiller, C.Seitz, L.Levy, P.Czodrowski, S.Sievers, M.P.Muller, D.Rauh. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of An Sp 3 -Enriched Fragment Library. J.Med.Chem. V. 66 6297 2023.
ISSN: ISSN 0022-2623
PubMed: 37130057
DOI: 10.1021/ACS.JMEDCHEM.3C00187