Bromine in PDB 7fnm: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library, PDB code: 7fnm was solved by T.Barthel, J.Wollenhaupt, G.M.A.Lima, M.C.Wahl, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.05 / 1.72
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.268, 81.487, 93.226, 90, 108.76, 90
R / Rfree (%)	26.1 / 28.4

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library (pdb code 7fnm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library, PDB code: 7fnm:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library


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 -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:20.0 occ:0.84 BR B:VXB401 0.0 20.0 0.8 C6 B:VXB401 1.9 20.0 0.8 C5 B:VXB401 2.8 20.0 0.8 C7 B:VXB401 2.9 20.0 0.8 HB2 B:TYR68 3.0 63.7 1.0 HB2 B:PRO5 3.1 79.3 1.0 HG1 B:THR7 3.2 64.2 1.0 HE2 B:PHE96 3.3 70.3 1.0 HG21 B:ILE92 3.3 101.9 1.0 HG2 B:PRO5 3.4 56.1 1.0 HA B:THR7 3.4 56.1 1.0 C B:PHE6 3.5 40.8 1.0 N B:THR7 3.6 50.1 1.0 O B:PRO5 3.6 36.9 1.0 HD2 B:TYR68 3.7 64.5 1.0 O B:PHE6 3.7 42.7 1.0 C B:PRO5 3.8 46.3 1.0 CB B:TYR68 3.8 52.7 1.0 HB3 B:TYR68 3.8 63.7 1.0 OG1 B:THR7 3.8 53.1 1.0 O B:HOH538 3.9 30.0 1.0 HG22 B:ILE92 3.9 101.9 1.0 N B:PHE6 3.9 37.3 1.0 CB B:PRO5 3.9 65.6 1.0 CA B:THR7 4.0 46.3 1.0 CG2 B:ILE92 4.0 84.5 1.0 H B:PHE6 4.0 45.3 1.0 CG B:PRO5 4.0 46.3 1.0 H B:THR7 4.1 60.6 1.0 CA B:PHE6 4.1 53.2 1.0 HA B:PHE6 4.1 64.4 1.0 N1 B:VXB401 4.1 20.0 0.8 CD2 B:TYR68 4.2 53.3 1.0 C4 B:VXB401 4.2 20.0 0.8 CE2 B:PHE96 4.2 58.1 1.0 CG B:TYR68 4.3 67.9 1.0 HG23 B:ILE92 4.4 101.9 1.0 HG3 B:PRO5 4.5 56.1 1.0 CB B:THR7 4.5 42.9 1.0 CA B:PRO5 4.5 51.8 1.0 H B:ILE69 4.6 56.0 1.0 C8 B:VXB401 4.6 20.0 0.8 HB3 B:PRO5 4.6 79.3 1.0 O B:ILE69 4.7 32.7 1.0 HZ B:PHE96 4.8 71.9 1.0 HD2 B:PHE96 4.9 72.8 1.0 HG13 B:ILE92 4.9 105.6 1.0 HA B:TYR68 5.0 41.3 1.0 CZ B:PHE96 5.0 59.5 1.0 CA B:TYR68 5.0 34.0 1.0

Bromine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:20.0 occ:0.46 BR B:VXB402 0.0 20.0 0.5 C6 B:VXB402 1.9 20.0 0.5 C7 B:VXB402 2.8 20.0 0.5 C5 B:VXB402 2.9 20.0 0.5 HD2 B:PHE226 3.0 51.0 1.0 HA B:GLU223 3.0 48.6 1.0 HG13 B:ILE129 3.1 106.8 1.0 HG3 B:GLU223 3.1 55.9 1.0 HB3 B:PHE226 3.2 37.7 1.0 HB2 B:PHE226 3.2 37.7 1.0 HA B:ILE126 3.4 50.7 1.0 CD2 B:PHE226 3.4 42.1 1.0 CB B:PHE226 3.5 31.0 1.0 HG12 B:ILE126 3.6 76.7 1.0 CG B:PHE226 3.7 39.6 1.0 HG21 B:ILE129 3.9 40.0 1.0 HD12 B:ILE129 3.9 136.0 1.0 CA B:GLU223 3.9 40.1 1.0 CG1 B:ILE129 3.9 88.6 1.0 CG B:GLU223 4.1 46.1 1.0 HB B:ILE129 4.1 72.2 1.0 N1 B:VXB402 4.1 20.0 0.5 O B:GLY222 4.1 50.8 1.0 C4 B:VXB402 4.2 20.0 0.5 HB2 B:GLU223 4.2 53.4 1.0 CA B:ILE126 4.2 41.9 1.0 HD11 B:ILE129 4.3 136.0 1.0 CD1 B:ILE129 4.3 112.9 1.0 CE2 B:PHE226 4.3 34.7 1.0 CB B:GLU223 4.3 44.0 1.0 HG13 B:ILE126 4.4 76.7 1.0 CG1 B:ILE126 4.4 63.5 1.0 HB3 B:LYS125 4.4 57.8 1.0 N B:ILE126 4.4 33.2 1.0 CB B:ILE129 4.4 59.8 1.0 N B:GLU223 4.4 37.7 1.0 O B:LYS125 4.4 40.3 1.0 HG2 B:GLU223 4.5 55.9 1.0 HB2 B:LYS125 4.5 57.8 1.0 C B:LYS125 4.5 52.3 1.0 HE2 B:PHE226 4.6 42.1 1.0 C B:GLY222 4.6 35.2 1.0 CG2 B:ILE129 4.6 32.9 1.0 C8 B:VXB402 4.6 20.0 0.5 HE1 B:TYR178 4.6 38.8 1.0 HG12 B:ILE129 4.7 106.8 1.0 HG13 B:VAL121 4.7 79.5 1.0 CD1 B:PHE226 4.7 36.7 1.0 H B:ILE126 4.7 40.3 1.0 CB B:ILE126 4.9 44.4 1.0 CB B:LYS125 4.9 47.7 1.0 C2 B:VXB402 4.9 20.0 0.5 H B:PHE226 4.9 45.9 1.0 CA B:PHE226 5.0 36.4 1.0

Bromine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07D05 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:20.0 occ:0.80 BR B:VXB403 0.0 20.0 0.8 C6 B:VXB403 1.9 20.0 0.8 C7 B:VXB403 2.8 20.0 0.8 C5 B:VXB403 2.9 20.0 0.8 HB2 B:SER240 3.1 69.7 1.0 HA2 B:GLY235 3.1 80.5 1.0 HG B:LEU283 3.2 101.8 1.0 HA B:TYR237 3.3 47.5 1.0 O B:ALA231 3.6 43.2 1.0 O B:ASN236 3.7 36.4 1.0 HB1 B:ALA231 3.7 41.6 1.0 C B:GLY235 3.7 51.3 1.0 CA B:GLY235 3.8 66.6 1.0 HA B:ALA231 3.9 49.7 1.0 CB B:SER240 3.9 57.6 1.0 HB3 B:SER240 3.9 69.7 1.0 HG B:SER240 4.0 52.3 1.0 C B:ASN236 4.0 65.5 1.0 O B:GLY235 4.0 46.2 1.0 N B:ASN236 4.0 37.4 1.0 N1 B:VXB403 4.1 20.0 0.8 C4 B:VXB403 4.2 20.0 0.8 CG B:LEU283 4.2 84.4 1.0 HD21 B:LEU283 4.2 115.5 1.0 HD11 B:LEU283 4.2 100.0 1.0 H B:ASN236 4.2 45.3 1.0 CA B:TYR237 4.2 39.2 1.0 HA B:LEU283 4.2 90.9 1.0 HA3 B:GLY235 4.3 80.5 1.0 N B:TYR237 4.3 40.6 1.0 HD1 B:TYR237 4.3 74.8 1.0 OG B:SER240 4.4 43.1 1.0 C B:ALA231 4.4 52.6 1.0 CA B:ALA231 4.4 41.0 1.0 CB B:ALA231 4.5 34.2 1.0 H B:SER240 4.6 39.7 1.0 C8 B:VXB403 4.6 20.0 0.8 CD1 B:LEU283 4.6 82.9 1.0 HB B:ILE282 4.6 133.4 1.0 CD2 B:LEU283 4.7 95.8 1.0 CA B:ASN236 4.7 61.0 1.0 HD12 B:LEU283 4.8 100.0 1.0 HG13 B:ILE282 4.9 104.0 1.0 HB2 B:TYR237 4.9 47.5 1.0 N B:GLY235 5.0 39.5 1.0 HB2 B:ALA231 5.0 41.6 1.0 H B:TYR237 5.0 49.3 1.0

T.Barthel, J.Wollenhaupt, G.M.A.Lima, M.C.Wahl, M.S.Weiss. Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem. V. 65 14630 2022.
ISSN: ISSN 0022-2623
PubMed: 36260741
DOI: 10.1021/ACS.JMEDCHEM.2C01165