Bromine in PDB 7fo2: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 From the F2X-Universal Library, PDB code: 7fo2 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)	44.62 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.383, 82.258, 93.875, 90, 108.08, 90
R / Rfree (%)	24.1 / 29.4

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 From the F2X-Universal Library (pdb code 7fo2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 From the F2X-Universal Library, PDB code: 7fo2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 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 P07G04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:20.0 occ:0.90 BR B:W0X401 0.0 20.0 0.9 C4 B:W0X401 1.9 20.0 0.9 C3 B:W0X401 2.8 20.0 0.9 C5 B:W0X401 2.8 20.0 0.9 HB2 B:PRO5 3.0 75.5 1.0 HG2 B:PRO5 3.0 125.1 1.0 HE2 B:PHE96 3.3 71.3 1.0 HB2 B:TYR68 3.4 49.3 1.0 HG21 B:ILE92 3.5 104.2 1.0 H B:THR7 3.6 59.0 1.0 N B:THR7 3.6 49.1 1.0 HA B:THR7 3.6 117.9 1.0 C B:PHE6 3.6 65.6 1.0 C B:PRO5 3.6 62.3 1.0 CB B:PRO5 3.6 62.8 1.0 H12 B:DMS403 3.7 20.0 1.0 N B:PHE6 3.7 37.5 1.0 H13 B:DMS403 3.7 20.0 1.0 CG B:PRO5 3.7 104.2 1.0 H B:PHE6 3.8 45.1 1.0 O B:PHE6 3.8 60.4 1.0 HD2 B:TYR68 3.8 64.2 1.0 HG1 B:THR7 3.9 63.6 1.0 O B:PRO5 4.0 43.4 1.0 CA B:PRO5 4.1 60.4 1.0 CA B:THR7 4.1 98.2 1.0 C2 B:W0X401 4.1 20.0 0.9 CA B:PHE6 4.1 45.4 1.0 C1 B:DMS403 4.1 20.0 1.0 C B:W0X401 4.1 20.0 0.9 HG3 B:PRO5 4.1 125.1 1.0 HA B:PHE6 4.1 54.5 1.0 CB B:TYR68 4.2 41.0 1.0 HB3 B:TYR68 4.2 49.3 1.0 HG22 B:ILE92 4.2 104.2 1.0 CE2 B:PHE96 4.2 59.4 1.0 CG2 B:ILE92 4.3 86.8 1.0 CD2 B:TYR68 4.3 53.5 1.0 H11 B:DMS403 4.3 20.0 1.0 HB3 B:PRO5 4.5 75.5 1.0 CG B:TYR68 4.5 40.8 1.0 HG23 B:ILE92 4.5 104.2 1.0 HD13 B:ILE92 4.6 126.8 1.0 OG1 B:THR7 4.6 53.0 1.0 C1 B:W0X401 4.6 20.0 0.9 HA B:PRO5 4.7 72.6 1.0 HD2 B:PHE96 4.8 89.0 1.0 H B:ILE69 4.8 62.3 1.0 CB B:THR7 4.9 76.9 1.0 HG23 B:THR7 4.9 92.1 1.0 HZ B:PHE96 5.0 85.6 1.0 CD B:PRO5 5.0 65.1 1.0

Bromine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07G04 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 P07G04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:20.0 occ:0.64 BR B:W0X402 0.0 20.0 0.6 C4 B:W0X402 1.9 20.0 0.6 C5 B:W0X402 2.8 20.0 0.6 C3 B:W0X402 2.9 20.0 0.6 HG21 B:ILE17 3.0 75.9 1.0 HA B:TYR105 3.2 60.1 1.0 HG22 B:ILE17 3.4 75.9 1.0 HE2 B:PHE22 3.4 80.9 1.0 HD3 B:PRO106 3.5 65.9 1.0 CG2 B:ILE17 3.6 63.2 1.0 HD2 B:PHE22 3.6 99.9 1.0 HB3 B:TYR20 3.6 109.5 1.0 HB2 B:TYR20 3.7 109.5 1.0 HG23 B:ILE17 3.9 75.9 1.0 CE2 B:PHE22 3.9 67.3 1.0 CD2 B:PHE22 4.0 83.2 1.0 HG23 B:ILE33 4.1 71.7 1.0 C B:W0X402 4.1 20.0 0.6 CB B:TYR20 4.1 91.2 1.0 CA B:TYR105 4.1 50.0 1.0 HG23 B:VAL103 4.1 61.4 1.0 C2 B:W0X402 4.2 20.0 0.6 HD2 B:PRO106 4.3 65.9 1.0 CD B:PRO106 4.3 54.9 1.0 N B:TYR105 4.4 59.1 1.0 HD13 B:ILE33 4.4 57.3 1.0 HG21 B:ILE33 4.4 71.7 1.0 HB B:VAL103 4.5 55.8 1.0 CG B:TYR20 4.5 96.0 1.0 O B:SER104 4.5 62.5 1.0 H B:TYR105 4.6 71.0 1.0 HD2 B:TYR105 4.6 60.9 1.0 C B:SER104 4.6 86.9 1.0 C1 B:W0X402 4.6 20.0 0.6 CG2 B:ILE33 4.7 59.7 1.0 HB2 B:TYR105 4.7 101.7 1.0 HD2 B:TYR20 4.8 76.3 1.0 CG2 B:VAL103 4.9 51.1 1.0 HG21 B:VAL103 4.9 61.4 1.0 HG12 B:ILE33 4.9 55.6 1.0 CD2 B:TYR20 4.9 63.5 1.0 CB B:TYR105 4.9 84.7 1.0 CB B:ILE17 4.9 48.7 1.0 CZ B:PHE22 5.0 55.9 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