Chlorine in PDB 7foe: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08A08 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08A08 From the F2X-Universal Library, PDB code: 7foe 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 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.272, 81.813, 93.166, 90, 107.82, 90
R / Rfree (%)	25.9 / 29.6

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08A08 From the F2X-Universal Library (pdb code 7foe). 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 P08A08 From the F2X-Universal Library, PDB code: 7foe:
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 P08A08 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 P08A08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.64 CL1 B:WCI401 0.0 20.0 0.6 C8 B:WCI401 1.6 20.0 0.6 C7 B:WCI401 2.5 20.0 0.6 C9 B:WCI401 2.6 20.0 0.6 HG2 B:PRO5 2.7 67.8 1.0 HD1 B:PHE89 2.7 60.3 1.0 HB3 B:TYR68 3.0 88.0 1.0 CL B:WCI401 3.2 20.0 0.6 HG3 B:PRO5 3.3 67.8 1.0 HE1 B:PHE89 3.3 96.0 1.0 CG B:PRO5 3.4 56.3 1.0 CD1 B:PHE89 3.4 50.1 1.0 HG21 B:ILE92 3.5 89.7 1.0 CG B:TYR68 3.5 46.1 1.0 CB B:TYR68 3.5 73.2 1.0 HB2 B:TYR68 3.6 88.0 1.0 HB2 B:GLU83 3.6 69.3 1.0 CD1 B:TYR68 3.7 53.1 1.0 HG2 B:GLU83 3.7 75.8 1.0 CE1 B:PHE89 3.8 79.9 1.0 HD1 B:TYR68 3.8 63.9 1.0 C6 B:WCI401 3.8 20.0 0.6 HA B:PHE89 3.8 64.3 1.0 C10 B:WCI401 3.9 20.0 0.6 HG22 B:ILE92 4.0 89.7 1.0 CD2 B:TYR68 4.0 51.7 1.0 CG2 B:ILE92 4.1 74.6 1.0 HB2 B:PRO5 4.2 69.2 1.0 HB B:ILE92 4.2 96.2 1.0 C5 B:WCI401 4.3 20.0 0.6 HD2 B:TYR68 4.3 62.2 1.0 HD2 B:PRO5 4.3 59.0 1.0 CE1 B:TYR68 4.4 54.1 1.0 CB B:GLU83 4.4 57.6 1.0 CB B:PRO5 4.4 57.5 1.0 HG23 B:VAL93 4.5 104.0 1.0 HB3 B:GLU83 4.5 69.3 1.0 CD B:PRO5 4.5 49.0 1.0 CG B:GLU83 4.5 63.0 1.0 HG13 B:ILE92 4.6 109.9 1.0 CG B:PHE89 4.6 77.7 1.0 CE2 B:TYR68 4.6 56.7 1.0 CB B:ILE92 4.7 80.1 1.0 CA B:PHE89 4.7 53.4 1.0 CZ B:TYR68 4.8 59.6 1.0 HE1 B:TYR68 4.9 65.0 1.0 HB2 B:PHE89 4.9 50.8 1.0 HD3 B:PRO5 4.9 59.0 1.0 HB3 B:PRO5 4.9 69.2 1.0 CA B:TYR68 4.9 61.3 1.0 HG23 B:ILE92 5.0 89.7 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08A08 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 P08A08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.64 CL B:WCI401 0.0 20.0 0.6 C9 B:WCI401 1.7 20.0 0.6 C10 B:WCI401 2.6 20.0 0.6 C8 B:WCI401 2.7 20.0 0.6 HG21 B:ILE92 3.1 89.7 1.0 HB2 B:PRO5 3.1 69.2 1.0 CL1 B:WCI401 3.2 20.0 0.6 HG1 B:THR7 3.3 60.0 1.0 HG2 B:PRO5 3.3 67.8 1.0 HD2 B:TYR68 3.3 62.2 1.0 HB2 B:TYR68 3.4 88.0 1.0 HE2 B:PHE96 3.4 85.2 1.0 HA B:THR7 3.5 104.3 1.0 OG1 B:THR7 3.6 49.8 1.0 CD2 B:TYR68 3.7 51.7 1.0 C5 B:WCI401 3.9 20.0 0.6 N B:THR7 3.9 55.0 1.0 CB B:PRO5 4.0 57.5 1.0 CG2 B:ILE92 4.0 74.6 1.0 C7 B:WCI401 4.0 20.0 0.6 C B:PHE6 4.0 55.5 1.0 CG B:PRO5 4.0 56.3 1.0 CB B:TYR68 4.1 73.2 1.0 HG22 B:ILE92 4.1 89.7 1.0 CA B:THR7 4.1 86.8 1.0 CG B:TYR68 4.1 46.1 1.0 HB3 B:TYR68 4.1 88.0 1.0 O B:PHE6 4.2 46.7 1.0 HG23 B:ILE92 4.2 89.7 1.0 C B:PRO5 4.3 46.1 1.0 H B:THR7 4.3 66.2 1.0 CE2 B:PHE96 4.3 70.9 1.0 N B:PHE6 4.3 53.6 1.0 HG3 B:PRO5 4.4 67.8 1.0 O B:PRO5 4.4 44.4 1.0 C6 B:WCI401 4.4 20.0 0.6 CB B:THR7 4.5 64.5 1.0 CE2 B:TYR68 4.5 56.7 1.0 H B:PHE6 4.5 64.5 1.0 HB3 B:PRO5 4.6 69.2 1.0 HZ B:PHE96 4.6 97.9 1.0 CA B:PHE6 4.6 48.2 1.0 HE2 B:TYR68 4.6 68.2 1.0 HA B:PHE6 4.6 58.0 1.0 HG13 B:ILE92 4.7 109.9 1.0 CA B:PRO5 4.8 40.4 1.0 CZ B:PHE96 4.9 81.4 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