Bromine in PDB 7fkf: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04D04 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04D04 From the F2X-Universal Library, PDB code: 7fkf 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)	44.71 / 1.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.188, 81.606, 92.628, 90, 107.94, 90
R / Rfree (%)	20 / 24.8

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04D04 From the F2X-Universal Library (pdb code 7fkf). 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 Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04D04 From the F2X-Universal Library, PDB code: 7fkf:

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04D04 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 P04D04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:20.0 occ:0.62 BR B:W1I401 0.0 20.0 0.6 C7 B:W1I401 1.9 20.0 0.6 C2 B:W1I401 2.9 20.0 0.6 C6 B:W1I401 2.9 20.0 0.6 N1 B:W1I401 2.9 20.0 0.6 HE2 B:PHE96 3.1 69.5 1.0 HA B:THR7 3.1 53.8 1.0 HB2 B:PRO5 3.2 47.5 1.0 HG21 B:ILE92 3.4 65.6 1.0 HG1 B:THR7 3.4 56.7 1.0 HD2 B:TYR68 3.4 56.9 1.0 HG2 B:PRO5 3.5 50.4 1.0 N B:THR7 3.5 42.8 1.0 C B:PHE6 3.5 43.6 1.0 HB2 B:TYR68 3.5 41.1 1.0 O B:PHE6 3.6 41.9 1.0 CA B:THR7 3.7 44.8 1.0 OG1 B:THR7 3.9 47.2 1.0 CD2 B:TYR68 3.9 47.3 1.0 N B:PHE6 3.9 34.3 1.0 H B:PHE6 4.0 41.3 1.0 H B:THR7 4.0 51.5 1.0 CE2 B:PHE96 4.0 57.9 1.0 CB B:PRO5 4.0 39.5 1.0 C B:PRO5 4.0 38.7 1.0 C5 B:W1I401 4.1 20.0 0.6 O B:PRO5 4.1 39.6 1.0 CG B:PRO5 4.1 41.9 1.0 CG2 B:ILE92 4.2 54.6 1.0 CA B:PHE6 4.2 37.0 1.0 C3 B:W1I401 4.2 20.0 0.6 HG22 B:ILE92 4.2 65.6 1.0 HA B:PHE6 4.2 44.4 1.0 C B:W1I401 4.3 20.0 0.6 N B:W1I401 4.3 20.0 0.6 CB B:TYR68 4.3 34.2 1.0 HG23 B:ILE92 4.4 65.6 1.0 S B:W1I401 4.4 20.0 0.6 CB B:THR7 4.4 44.6 1.0 CG B:TYR68 4.4 40.1 1.0 HZ B:PHE96 4.5 81.0 1.0 HB3 B:TYR68 4.5 41.1 1.0 HG3 B:PRO5 4.5 50.4 1.0 C4 B:W1I401 4.6 20.0 0.6 CE2 B:TYR68 4.6 46.4 1.0 CA B:PRO5 4.7 37.5 1.0 HE2 B:TYR68 4.7 55.8 1.0 CZ B:PHE96 4.7 67.4 1.0 HB3 B:PRO5 4.7 47.5 1.0 O B:ILE69 4.8 35.1 1.0 HD2 B:PHE96 4.8 86.8 1.0 C1 B:W1I401 4.9 20.0 0.6 HB B:THR7 4.9 53.6 1.0 O1 B:W1I401 4.9 20.0 0.6 CD2 B:PHE96 4.9 72.3 1.0 C B:THR7 5.0 39.1 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