Bromine in PDB 9grt: Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29

The structure of Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29, PDB code: 9grt 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)	40.25 / 1.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.144, 41.633, 157.277, 90, 90, 90
R / Rfree (%)	23 / 26.1

The binding sites of Bromine atom in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29 (pdb code 9grt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29, PDB code: 9grt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br101 b:80.4 occ:0.62 BR4 A:BYZ101 0.0 80.4 0.6 C4 A:BYZ101 1.9 29.2 0.6 C3 A:BYZ101 2.9 33.5 0.6 C5 A:BYZ101 3.0 26.0 0.6 O A:HOH221 3.4 29.6 1.0 CG A:TYR18 3.4 39.5 1.0 CB A:TYR18 3.6 40.6 1.0 CE2 A:PHE44 3.7 28.9 1.0 CD2 A:TYR18 3.7 42.8 1.0 CE3 A:TRP21 3.7 32.8 1.0 CD1 A:TYR18 3.8 46.2 1.0 CD2 A:PHE44 3.8 27.1 1.0 CD2 A:TRP21 3.8 28.0 1.0 CG A:TRP21 4.0 24.9 1.0 CB A:TRP21 4.0 24.0 1.0 N2 A:BYZ101 4.0 42.8 0.6 N1 A:BYZ101 4.1 31.2 0.6 CG A:MET15 4.2 42.4 1.0 CE2 A:TYR18 4.3 46.9 1.0 CZ A:PHE44 4.3 26.2 1.0 CE1 A:TYR18 4.3 55.8 1.0 CZ3 A:TRP21 4.5 26.6 1.0 CB A:MET15 4.5 35.9 1.0 CG A:PHE44 4.6 24.6 1.0 CZ A:TYR18 4.6 61.6 1.0 CE2 A:TRP21 4.6 28.5 1.0 CD1 A:TRP21 4.8 21.7 1.0 O A:PRO19 4.8 28.9 1.0 SD A:MET15 4.9 40.3 1.0 CE1 A:PHE44 5.0 27.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hrp-2 Pwwp Domain in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br101 b:88.1 occ:0.63 BR4 C:BYZ101 0.0 88.1 0.6 C4 C:BYZ101 1.9 34.8 0.6 C3 C:BYZ101 2.9 52.4 0.6 C5 C:BYZ101 3.0 32.6 0.6 O C:HOH218 3.2 28.4 1.0 CE1 C:PHE44 3.4 31.6 1.0 CB C:TYR18 3.7 34.8 1.0 CG C:TYR18 3.7 32.8 1.0 CD1 C:PHE44 3.7 32.8 1.0 CZ C:PHE44 3.9 36.1 1.0 N2 C:BYZ101 4.0 46.5 0.6 CD2 C:TYR18 4.0 36.0 1.0 N1 C:BYZ101 4.1 42.7 0.6 CG C:MET15 4.1 52.9 1.0 CE3 C:TRP21 4.1 32.8 1.0 CD1 C:TYR18 4.2 35.9 1.0 CB C:MET15 4.2 31.2 1.0 CE C:MET15 4.2 42.6 1.0 CD2 C:TRP21 4.2 33.5 1.0 CB C:TRP21 4.2 25.7 1.0 CG C:TRP21 4.3 28.3 1.0 CG C:PHE44 4.4 40.2 1.0 SD C:MET15 4.4 53.0 1.0 CE2 C:PHE44 4.5 41.4 1.0 CE2 C:TYR18 4.7 39.3 1.0 CD2 C:PHE44 4.7 45.0 1.0 CE1 C:TYR18 4.8 49.0 1.0 CZ3 C:TRP21 4.9 32.9 1.0 N C:MET15 4.9 28.7 1.0 CE2 C:TRP21 5.0 30.2 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