Bromine in PDB 5su4: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 From the F2X-Universal Library, PDB code: 5su4 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)	44.24 / 1.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.38, 81.636, 93.598, 90, 109.05, 90
R / Rfree (%)	34.6 / 35.7

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 From the F2X-Universal Library (pdb code 5su4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 From the F2X-Universal Library, PDB code: 5su4:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 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 P03E02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2101 b:28.3 occ:0.82 BR A:W8K2101 0.0 28.3 0.8 C7 A:W8K2101 1.9 28.3 0.8 C8 A:W8K2101 2.8 28.3 0.8 C6 A:W8K2101 2.8 28.3 0.8 CE2 A:PHE1890 3.7 88.2 1.0 CZ A:PHE1890 3.7 83.5 1.0 C3 A:W8K2101 4.0 28.3 0.8 C5 A:W8K2101 4.1 28.3 0.8 ND1 A:HIS1888 4.5 86.4 1.0 C4 A:W8K2101 4.5 28.3 0.8 CD2 A:LEU1924 4.6 90.2 1.0 CE1 A:HIS1888 4.7 90.4 1.0 OE1 A:GLU1928 4.8 63.6 1.0 CD2 A:PHE1890 4.9 76.1 1.0 CE1 A:PHE1890 5.0 58.4 1.0

Bromine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 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 P03E02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:28.3 occ:0.96 BR B:W8K401 0.0 28.3 1.0 C7 B:W8K401 1.7 28.3 1.0 C6 B:W8K401 2.6 28.3 1.0 C8 B:W8K401 2.7 28.3 1.0 N B:THR7 3.5 69.0 1.0 C B:PHE6 3.6 52.8 1.0 OG1 B:THR7 3.7 109.5 1.0 CA B:THR7 3.8 70.0 1.0 O B:PHE6 3.8 53.6 1.0 CB B:PRO5 3.8 54.3 1.0 C5 B:W8K401 3.9 28.3 1.0 C B:PRO5 3.9 81.6 1.0 CE2 B:PHE96 3.9 78.4 1.0 O B:PRO5 3.9 50.2 1.0 N B:PHE6 3.9 44.2 1.0 CG B:PRO5 3.9 75.9 1.0 CD2 B:TYR68 4.0 74.8 1.0 C3 B:W8K401 4.0 28.3 1.0 CB B:TYR68 4.1 77.6 1.0 CA B:PHE6 4.2 51.1 1.0 CB B:THR7 4.3 83.0 1.0 CG B:TYR68 4.4 77.9 1.0 C4 B:W8K401 4.4 28.3 1.0 CG2 B:ILE92 4.4 109.5 1.0 CZ B:PHE96 4.5 61.2 1.0 CA B:PRO5 4.5 47.6 1.0 CE2 B:TYR68 4.8 62.8 1.0 CD2 B:PHE96 4.9 63.0 1.0 O B:ILE69 5.0 54.6 1.0

Bromine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 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 P03E02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:28.3 occ:0.92 BR B:W8K402 0.0 28.3 0.9 C7 B:W8K402 1.8 28.3 0.9 C6 B:W8K402 2.7 28.3 0.9 C8 B:W8K402 2.7 28.3 0.9 O B:SER104 3.8 68.9 1.0 CG2 B:ILE17 3.9 78.1 1.0 C5 B:W8K402 4.0 28.3 0.9 C3 B:W8K402 4.0 28.3 0.9 CD B:PRO106 4.0 43.0 1.0 C B:SER104 4.1 63.6 1.0 CG2 B:VAL103 4.1 50.4 1.0 CA B:TYR105 4.2 88.9 1.0 CE1 B:PHE22 4.2 85.4 1.0 N B:TYR105 4.3 55.4 1.0 CG2 B:ILE33 4.3 43.8 1.0 CD1 B:PHE22 4.3 58.2 1.0 C4 B:W8K402 4.5 28.3 0.9 CB B:VAL103 4.7 75.9 1.0 N B:SER104 4.8 65.0 1.0 CB B:TYR20 4.8 53.5 1.0 N B:PRO106 4.9 48.0 1.0 CG B:PRO106 4.9 67.7 1.0

Bromine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 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 4 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:28.3 occ:0.78 BR B:W8K403 0.0 28.3 0.8 C7 B:W8K403 1.8 28.3 0.8 C6 B:W8K403 2.6 28.3 0.8 C8 B:W8K403 2.9 28.3 0.8 CB B:PHE226 3.6 36.5 1.0 CG B:PHE226 3.7 55.4 1.0 CD2 B:PHE226 3.8 70.6 1.0 CG1 B:ILE126 3.9 64.3 1.0 C5 B:W8K403 3.9 28.3 0.8 O B:GLY222 3.9 42.1 1.0 C3 B:W8K403 4.1 28.3 0.8 CA B:ILE126 4.1 58.4 1.0 N B:ILE126 4.2 59.7 1.0 C B:GLY222 4.2 86.1 1.0 CG1 B:VAL121 4.2 51.5 1.0 CD1 B:PHE226 4.4 65.1 1.0 C B:LYS125 4.4 62.0 1.0 C4 B:W8K403 4.5 28.3 0.8 CB B:LYS125 4.5 73.7 1.0 CA B:GLU223 4.5 76.4 1.0 CD1 B:ILE129 4.5 83.4 1.0 N B:GLU223 4.5 49.7 1.0 CE2 B:PHE226 4.6 52.4 1.0 CB B:ILE126 4.6 88.5 1.0 CA B:VAL121 4.7 46.1 1.0 O B:LYS125 4.7 67.7 1.0 N B:GLN122 4.8 74.1 1.0 CB B:VAL121 4.9 43.4 1.0 O B:GLN122 4.9 68.2 1.0 CD1 B:ILE126 5.0 54.0 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