Bromine in PDB 7fnt: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07E12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07E12 From the F2X-Universal Library, PDB code: 7fnt 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)	44.78 / 1.61
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.959, 82.048, 93.868, 90, 108.37, 90
R / Rfree (%)	28.7 / 31.5

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07E12 From the F2X-Universal Library (pdb code 7fnt). 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 P07E12 From the F2X-Universal Library, PDB code: 7fnt:
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 P07E12 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 P07E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:20.0 occ:0.80 BR B:VYB401 0.0 20.0 0.8 C4 B:VYB401 1.9 20.0 0.8 C3 B:VYB401 2.8 20.0 0.8 C5 B:VYB401 2.8 20.0 0.8 C B:PHE6 3.5 43.9 1.0 O B:PHE6 3.6 41.7 1.0 N B:THR7 3.6 51.4 1.0 C B:PRO5 3.7 43.7 1.0 N B:PHE6 3.7 39.1 1.0 CB B:PRO5 3.8 45.7 1.0 OG1 B:THR7 3.9 46.1 1.0 CE2 B:PHE96 3.9 78.7 1.0 CA B:THR7 4.0 43.2 1.0 O B:PRO5 4.0 39.7 1.0 CG B:PRO5 4.1 41.1 1.0 CA B:PHE6 4.1 38.7 1.0 C2 B:VYB401 4.1 20.0 0.8 C B:VYB401 4.1 20.0 0.8 CA B:PRO5 4.2 43.1 1.0 CD2 B:TYR68 4.2 43.0 1.0 CB B:TYR68 4.2 35.9 1.0 CG2 B:ILE92 4.2 51.2 1.0 CZ B:PHE96 4.5 68.3 1.0 CG B:TYR68 4.5 41.3 1.0 CB B:THR7 4.6 51.2 1.0 C1 B:VYB401 4.6 20.0 0.8 O B:ILE69 4.9 39.7 1.0 CE2 B:TYR68 5.0 45.4 1.0 CD2 B:PHE96 5.0 62.1 1.0

Bromine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07E12 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 P07E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:20.0 occ:0.86 BR B:VYB402 0.0 20.0 0.9 C4 B:VYB402 1.8 20.0 0.9 C5 B:VYB402 2.7 20.0 0.9 C3 B:VYB402 2.8 20.0 0.9 CG2 B:ILE17 3.5 43.4 1.0 CD1 B:PHE22 3.8 40.9 1.0 CD B:PRO106 3.9 68.2 1.0 CB B:TYR20 4.0 45.9 1.0 C B:VYB402 4.0 20.0 0.9 C2 B:VYB402 4.0 20.0 0.9 CE1 B:PHE22 4.1 40.0 1.0 O B:SER104 4.4 49.6 1.0 C1 B:VYB402 4.5 20.0 0.9 CG B:PRO106 4.6 45.7 1.0 CG B:PHE22 4.7 37.9 1.0 CG2 B:VAL103 4.7 40.4 1.0 CG B:TYR20 4.7 43.6 1.0 CA B:TYR105 4.8 42.7 1.0 C B:SER104 5.0 42.0 1.0 N B:PRO106 5.0 47.2 1.0

Bromine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07E12 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 P07E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:20.0 occ:0.70 BR B:VYB403 0.0 20.0 0.7 C4 B:VYB403 1.8 20.0 0.7 C5 B:VYB403 2.7 20.0 0.7 C3 B:VYB403 2.8 20.0 0.7 O B:ALA231 3.6 45.0 1.0 C B:GLY235 3.6 47.0 1.0 O B:ASN236 3.6 43.8 1.0 CA B:GLY235 3.7 45.6 1.0 N B:ASN236 3.8 40.4 1.0 C B:ASN236 3.9 50.1 1.0 CB B:SER240 3.9 44.7 1.0 C B:VYB403 4.0 20.0 0.7 C2 B:VYB403 4.0 20.0 0.7 O B:GLY235 4.0 45.5 1.0 N B:TYR237 4.3 38.9 1.0 C B:ALA231 4.3 40.2 1.0 CA B:ALA231 4.3 32.2 1.0 CA B:TYR237 4.4 41.4 1.0 OG B:SER240 4.4 46.8 1.0 CB B:ALA231 4.4 37.8 1.0 C1 B:VYB403 4.5 20.0 0.7 CA B:ASN236 4.5 48.3 1.0 CG B:LEU283 4.6 116.0 1.0 N B:GLY235 4.7 39.5 1.0 CD2 B:LEU283 4.7 160.2 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