Chlorine in PDB 7hgl: Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394, PDB code: 7hgl was solved by T.Vantieghem, E.Osipov, D.Fearon, A.Douangamath, F.Von Delft, S.Strelkov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.35 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.728, 42.207, 160.69, 90, 90, 90
R / Rfree (%)	26.2 / 34.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394 (pdb code 7hgl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394, PDB code: 7hgl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:51.8 occ:0.90 CL B:WJ4103 0.0 51.8 0.9 C B:WJ4103 1.7 65.2 0.9 C1 B:WJ4103 2.8 63.6 0.9 S B:WJ4103 3.1 58.7 0.9 C2 B:WJ4103 3.2 62.2 0.9 O B:HOH203 3.4 24.8 1.0 CB B:TYR18 3.6 41.1 1.0 CE2 B:PHE44 3.6 42.2 1.0 CG B:TYR18 3.8 46.6 1.0 CG B:MET15 3.8 49.5 1.0 CD2 B:PHE44 3.9 42.1 1.0 CB B:TRP21 3.9 38.1 1.0 N1 B:WJ4103 4.0 72.7 0.9 CE3 B:TRP21 4.0 39.8 1.0 CG B:TRP21 4.1 42.8 1.0 CD2 B:TRP21 4.1 44.5 1.0 N B:WJ4103 4.2 66.3 0.9 CD2 B:TYR18 4.2 49.6 1.0 CD1 B:TYR18 4.3 42.4 1.0 N2 B:WJ4103 4.3 61.1 0.9 CB B:MET15 4.3 46.9 1.0 CZ B:PHE44 4.5 43.9 1.0 C6 B:WJ4103 4.5 58.5 0.9 O B:PRO19 4.6 24.1 1.0 CZ3 B:TRP21 4.8 40.4 1.0 CG B:PHE44 4.8 43.2 1.0 CD1 B:TRP21 4.9 39.8 1.0 CE2 B:TRP21 4.9 41.4 1.0 CE2 B:TYR18 5.0 54.0 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z137790394 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl102 b:40.7 occ:0.72 CL C:WJ4102 0.0 40.7 0.7 C C:WJ4102 1.7 42.4 0.7 O C:HOH225 2.6 41.2 1.0 C1 C:WJ4102 2.7 43.9 0.7 S C:WJ4102 2.9 45.9 0.7 C2 C:WJ4102 3.2 49.6 0.7 CE1 C:PHE44 3.4 32.4 1.0 CD1 C:PHE44 3.7 33.1 1.0 CB C:TYR18 3.7 57.0 1.0 CD2 C:TYR18 3.7 52.7 1.0 CB C:TRP21 3.8 32.2 1.0 CG C:TYR18 3.8 53.9 1.0 CE3 C:TRP21 3.8 36.0 1.0 N1 C:WJ4102 3.9 47.1 0.7 CD2 C:TRP21 3.9 38.7 1.0 CG C:TRP21 4.0 30.9 1.0 N C:WJ4102 4.1 42.3 0.7 CZ C:PHE44 4.1 35.1 1.0 CG C:PHE44 4.5 36.0 1.0 CE2 C:TYR18 4.5 57.3 1.0 O C:PRO19 4.6 41.4 1.0 O C:ALA13 4.6 40.2 1.0 N2 C:WJ4102 4.6 53.7 0.7 CZ3 C:TRP21 4.6 37.9 1.0 CB C:MET15 4.7 49.8 1.0 CD1 C:TYR18 4.7 56.5 1.0 SD C:MET15 4.7 50.9 1.0 CD1 C:TRP21 4.8 36.6 1.0 CE2 C:PHE44 4.8 43.5 1.0 CE2 C:TRP21 4.8 37.3 1.0 CD2 C:PHE44 5.0 37.1 1.0 CG C:MET15 5.0 48.2 1.0

T.Vantieghem, N.A.Aslam, E.M.Osipov, M.Akele, S.Van Belle, S.Beelen, M.Drexler, T.Paulovcakova, V.Lux, D.Fearon, A.Douangamath, F.Von Delft, F.Christ, V.Veverka, P.Verwilst, A.Van Aerschot, Z.Debyser, S.V.Strelkov. Rational Fragment-Based Design of Compounds Targeting the Pwwp Domain of the Hrp Family. Eur.J.Med.Chem. V. 280 16960 2024.
ISSN: ISSN 0223-5234
PubMed: 39461037
DOI: 10.1016/J.EJMECH.2024.116960