Bromine in PDB 9grv: Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37

The structure of Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37, PDB code: 9grv was solved by E.M.Osipov, T.Paulovcakova, S.Beelen, T.Vantieghem, S.V.Strelkov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.52 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.651, 41.928, 157.658, 90, 90, 90
R / Rfree (%)	22.1 / 25.2

The binding sites of Bromine atom in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37 (pdb code 9grv). 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 Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37, PDB code: 9grv:

Bromine binding site 1 out of 1 in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br101 b:86.0 occ:0.61 BR1 A:HHN101 0.0 86.0 0.6 C1 A:HHN101 1.9 37.0 0.6 C2 A:HHN101 2.9 25.4 0.6 C4 A:HHN101 2.9 40.1 0.6 O A:HOH226 2.9 29.2 1.0 CE2 A:PHE44 3.4 32.2 1.0 CB A:TYR18 3.5 37.5 1.0 CG A:TYR18 3.5 40.0 1.0 CB A:TRP21 3.6 27.0 1.0 CD2 A:PHE44 3.7 29.2 1.0 CE3 A:TRP21 3.8 32.0 1.0 CG A:TRP21 3.8 26.5 1.0 CD2 A:TRP21 3.8 30.1 1.0 CD1 A:TYR18 3.9 45.0 1.0 CD2 A:TYR18 4.0 44.5 1.0 N1 A:HHN101 4.1 30.9 0.6 N2 A:HHN101 4.1 51.1 0.6 CZ A:PHE44 4.1 26.5 1.0 CG A:MET15 4.2 41.5 1.0 CB A:MET15 4.3 33.7 1.0 O A:PRO19 4.5 28.8 1.0 C3 A:HHN101 4.5 40.2 0.6 CG A:PHE44 4.6 24.8 1.0 CE1 A:TYR18 4.6 44.3 1.0 CZ3 A:TRP21 4.6 31.4 1.0 O A:ALA13 4.6 26.8 1.0 CE2 A:TYR18 4.7 43.9 1.0 CD1 A:TRP21 4.7 26.5 1.0 CE2 A:TRP21 4.7 30.8 1.0 SD A:MET15 4.8 40.4 1.0 N A:MET15 4.9 29.0 1.0 CZ A:TYR18 4.9 50.7 1.0 CE1 A:PHE44 4.9 27.3 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