Bromine in PDB 7hhj: Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432, PDB code: 7hhj 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)	40.60 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.4, 41.98, 157.86, 90, 90, 90
R / Rfree (%)	19.8 / 25.5

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432 (pdb code 7hhj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432, PDB code: 7hhj:

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Hrp-2 Pwwp Domain in Complex with Z100642432 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br103 b:42.8 occ:0.78 BR B:WJ7103 0.0 42.8 0.8 C8 B:WJ7103 1.9 35.1 0.8 C3 B:WJ7103 2.8 36.3 0.8 C7 B:WJ7103 2.9 35.7 0.8 O A:ASP30 3.0 31.1 1.0 C2 B:WJ7103 3.0 37.5 0.8 O B:WJ7103 3.4 43.0 0.8 N B:WJ7103 3.5 38.5 0.8 C A:ASP30 3.7 29.2 1.0 O A:HOH207 3.7 44.0 1.0 CB A:ASP30 3.8 34.5 1.0 C1 B:WJ7103 3.8 38.7 0.8 OH B:TYR18 4.0 45.5 1.0 C6 B:WJ7103 4.1 41.5 0.8 CE1 B:TYR18 4.1 36.5 1.0 C4 B:WJ7103 4.1 31.7 0.8 CZ B:TYR18 4.2 41.2 1.0 CG B:GLU49 4.3 42.1 1.0 CA A:ASP30 4.3 34.7 1.0 N A:GLY31 4.4 35.6 1.0 OE2 B:GLU49 4.4 46.8 1.0 C B:WJ7103 4.4 39.6 0.8 CD B:GLU49 4.5 48.4 1.0 CA A:GLY31 4.5 32.0 1.0 C5 B:WJ7103 4.7 38.4 0.8 CD1 B:TYR18 4.9 32.4 1.0 CE2 B:TYR18 5.0 40.4 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