Chlorine in PDB 7fn7: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library, PDB code: 7fn7 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)	44.34 / 1.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.435, 81.661, 93.45, 90, 108.4, 90
R / Rfree (%)	20.8 / 23.2

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library (pdb code 7fn7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library, PDB code: 7fn7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.42 CL B:WC2401 0.0 20.0 0.4 C6 B:WC2401 1.7 20.0 0.4 N1 B:WC2401 2.5 20.0 0.4 C5 B:WC2401 2.7 20.0 0.4 HB2 B:TYR68 3.1 43.3 1.0 HB2 B:PRO5 3.2 47.7 1.0 HA B:THR7 3.3 43.0 1.0 HE2 B:PHE96 3.3 50.5 1.0 HG2 B:PRO5 3.5 48.1 1.0 C B:PHE6 3.5 35.7 1.0 O B:PHE6 3.6 37.4 1.0 N B:THR7 3.7 37.4 1.0 C7 B:WC2401 3.7 20.0 0.4 HD2 B:TYR68 3.8 45.5 1.0 CA B:THR7 3.9 35.9 1.0 CB B:TYR68 4.0 36.0 1.0 HG21 B:ILE92 4.0 73.9 1.0 C4 B:WC2401 4.0 20.0 0.4 HZ B:PHE96 4.0 71.2 1.0 CB B:PRO5 4.0 39.7 1.0 N B:PHE6 4.1 32.8 1.0 HG22 B:ILE92 4.1 73.9 1.0 HB3 B:TYR68 4.1 43.3 1.0 C B:PRO5 4.1 31.7 1.0 CE2 B:PHE96 4.1 42.1 1.0 CD2 B:TYR68 4.2 37.9 1.0 H B:THR7 4.2 44.9 1.0 CG B:PRO5 4.2 40.0 1.0 OG1 B:THR7 4.2 45.3 1.0 CA B:PHE6 4.2 34.9 1.0 HA B:PHE6 4.3 41.9 1.0 O B:PRO5 4.3 34.4 1.0 CG B:TYR68 4.3 38.6 1.0 H B:PHE6 4.3 39.4 1.0 N2 B:WC2401 4.4 20.0 0.4 CZ B:PHE96 4.5 59.3 1.0 CG2 B:ILE92 4.5 61.6 1.0 HG3 B:PRO5 4.5 48.1 1.0 CA B:PRO5 4.7 32.2 1.0 HD13 B:ILE92 4.7 86.8 1.0 HB3 B:PRO5 4.7 47.7 1.0 H B:ILE69 4.8 38.3 1.0 CB B:THR7 4.8 38.4 1.0 HG1 B:THR7 4.9 54.4 1.0 O B:ILE69 4.9 32.4 1.0 HG23 B:ILE92 5.0 73.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06H08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.28 CL B:WC2402 0.0 20.0 0.3 C6 B:WC2402 1.7 20.0 0.3 N1 B:WC2402 2.5 20.0 0.3 C5 B:WC2402 2.7 20.0 0.3 HB2 B:PHE226 2.8 38.5 1.0 HG13 B:VAL121 2.9 40.1 1.0 HG12 B:ILE126 3.0 49.3 1.0 HG13 B:ILE126 3.1 49.3 1.0 HD12 B:ILE129 3.2 47.7 1.0 HB3 B:PHE226 3.4 38.5 1.0 CB B:PHE226 3.4 32.0 1.0 HA B:GLU223 3.5 42.1 1.0 CG1 B:ILE126 3.5 41.1 1.0 O B:GLY222 3.6 31.9 1.0 HA B:ILE126 3.6 45.6 1.0 H B:GLN122 3.6 46.7 1.0 CG B:PHE226 3.6 32.0 1.0 HD2 B:PHE226 3.8 40.7 1.0 C7 B:WC2402 3.8 20.0 0.3 CD2 B:PHE226 3.8 33.9 1.0 CG1 B:VAL121 3.8 33.4 1.0 HD11 B:ILE129 3.9 47.7 1.0 HA B:VAL121 3.9 41.0 1.0 C4 B:WC2402 4.0 20.0 0.3 CD1 B:ILE129 4.0 39.7 1.0 C B:GLY222 4.0 31.2 1.0 HB2 B:LYS125 4.1 56.2 1.0 HB3 B:LYS125 4.2 56.2 1.0 HG12 B:VAL121 4.2 40.1 1.0 N B:ILE126 4.2 39.4 1.0 HG11 B:VAL121 4.2 40.1 1.0 CA B:ILE126 4.3 38.0 1.0 N B:GLU223 4.3 33.8 1.0 CA B:GLU223 4.3 35.1 1.0 HD11 B:ILE126 4.4 42.1 1.0 CD1 B:PHE226 4.4 32.6 1.0 HG22 B:VAL121 4.4 41.7 1.0 N2 B:WC2402 4.4 20.0 0.3 HD13 B:ILE129 4.4 47.7 1.0 H B:ILE126 4.5 47.3 1.0 N B:GLN122 4.5 39.0 1.0 O B:GLN122 4.5 39.7 1.0 CB B:ILE126 4.5 36.0 1.0 HA3 B:GLY222 4.5 43.0 1.0 C B:LYS125 4.5 40.6 1.0 CB B:LYS125 4.6 46.8 1.0 CD1 B:ILE126 4.6 35.1 1.0 CA B:VAL121 4.6 34.1 1.0 HD1 B:PHE226 4.7 39.2 1.0 CE2 B:PHE226 4.7 33.9 1.0 CB B:VAL121 4.7 35.5 1.0 HB2 B:GLU223 4.8 44.1 1.0 H B:PHE226 4.8 36.0 1.0 CA B:GLY222 4.8 35.9 1.0 O B:LYS125 4.8 41.9 1.0 CA B:PHE226 4.9 30.0 1.0 H B:GLU223 4.9 40.6 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