Fluorine in PDB 7hg5: Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288, PDB code: 7hg5 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)	40.50 / 1.57
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.83, 42.42, 159.75, 90, 90, 90
R / Rfree (%)	20.5 / 24.3

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288 (pdb code 7hg5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288, PDB code: 7hg5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288 within 5.0Å range: probe atom residue distance (Å) B Occ B:F103 b:34.1 occ:0.78 F1 B:WV4103 0.0 34.1 0.8 C1 B:WV4103 1.4 33.7 0.8 C2 B:WV4103 2.4 30.1 0.8 C6 B:WV4103 2.4 35.4 0.8 N1 B:WV4103 2.7 43.7 0.8 O B:HOH228 3.1 44.9 1.0 O B:THR50 3.4 38.5 1.0 CE B:MET15 3.6 55.6 1.0 CB B:ALA51 3.6 36.6 1.0 C3 B:WV4103 3.6 30.2 0.8 C5 B:WV4103 3.6 36.4 0.8 CB B:GLU49 3.8 27.9 1.0 CE1 B:PHE44 3.8 28.5 1.0 C B:THR50 3.9 33.6 1.0 OE2 B:GLU49 4.1 39.6 1.0 CD1 B:PHE44 4.1 27.4 1.0 C4 B:WV4103 4.1 33.1 0.8 C8 B:WV4103 4.2 51.2 0.8 N B:ALA51 4.3 34.5 1.0 N B:THR50 4.3 33.0 1.0 CZ B:PHE44 4.5 25.9 1.0 CA B:ALA51 4.5 30.3 1.0 CG B:GLU49 4.5 31.1 1.0 SD B:MET15 4.6 53.8 1.0 CD B:GLU49 4.6 39.3 1.0 C B:GLU49 4.7 27.6 1.0 CA B:THR50 4.7 32.0 1.0 O B:HOH251 4.8 36.2 1.0 CA B:GLU49 4.8 28.7 1.0 C9 B:WV4103 5.0 57.7 0.8 CG B:PHE44 5.0 25.5 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z2142244288 within 5.0Å range: probe atom residue distance (Å) B Occ C:F102 b:38.2 occ:0.60 F1 C:WV4102 0.0 38.2 0.6 C1 C:WV4102 1.3 35.7 0.6 C6 C:WV4102 2.3 37.8 0.6 C2 C:WV4102 2.3 33.9 0.6 N1 C:WV4102 2.7 38.6 0.6 O C:THR50 3.3 38.9 1.0 C3 C:WV4102 3.6 32.1 0.6 CB C:ALA51 3.6 36.6 1.0 C5 C:WV4102 3.6 34.7 0.6 C C:THR50 3.7 32.7 1.0 CE2 C:PHE44 3.8 35.2 1.0 CB C:GLU49 3.8 49.1 1.0 SD C:MET15 3.9 48.5 1.0 CD2 C:PHE44 3.9 29.7 1.0 N C:ALA51 4.1 33.8 1.0 C4 C:WV4102 4.1 38.6 0.6 C8 C:WV4102 4.1 45.8 0.6 N C:THR50 4.1 39.4 1.0 CE C:MET15 4.2 35.0 1.0 OE1 C:GLU49 4.2 90.5 1.0 CA C:ALA51 4.4 36.1 1.0 C C:GLU49 4.4 36.4 1.0 CA C:THR50 4.5 36.0 1.0 C9 C:WV4102 4.6 44.8 0.6 CZ C:PHE44 4.7 32.8 1.0 CA C:GLU49 4.7 40.0 1.0 O C:HOH247 4.8 52.2 1.0 CG C:GLU49 4.9 62.3 1.0 CG C:PHE44 4.9 30.3 1.0 CD C:GLU49 5.0 73.9 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