Chlorine in PDB 7foj: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 From the F2X-Universal Library, PDB code: 7foj 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)	44.27 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.405, 81.761, 93.298, 90, 108.36, 90
R / Rfree (%)	21.5 / 26.1

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 From the F2X-Universal Library (pdb code 7foj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 From the F2X-Universal Library, PDB code: 7foj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 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 P08B08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.56 CL B:W63401 0.0 20.0 0.6 C7 B:W63401 1.7 20.0 0.6 C8 B:W63401 2.7 20.0 0.6 C6 B:W63401 2.7 20.0 0.6 HB2 B:PRO5 2.7 55.4 1.0 HE2 B:PHE96 2.9 55.0 1.0 HG23 B:THR7 3.0 99.8 1.0 HB2 B:TYR68 3.1 43.4 1.0 HA B:THR7 3.3 43.7 1.0 HG2 B:PRO5 3.3 52.7 1.0 HD2 B:TYR68 3.6 48.4 1.0 CB B:PRO5 3.6 46.1 1.0 C B:PHE6 3.6 39.5 1.0 N B:THR7 3.6 40.8 1.0 O B:PHE6 3.7 40.4 1.0 C B:PRO5 3.8 37.7 1.0 CE2 B:PHE96 3.9 45.8 1.0 CD2 B:TYR68 3.9 40.3 1.0 N B:PHE6 3.9 33.6 1.0 CG2 B:THR7 3.9 83.1 1.0 CB B:TYR68 3.9 36.1 1.0 CA B:THR7 3.9 36.4 1.0 CG B:PRO5 3.9 43.9 1.0 C5 B:W63401 4.0 20.0 0.6 H B:PHE6 4.0 40.4 1.0 C3 B:W63401 4.0 20.0 0.6 HB3 B:TYR68 4.0 43.4 1.0 H B:THR7 4.1 49.0 1.0 O B:PRO5 4.1 36.9 1.0 HG22 B:ILE92 4.1 79.7 1.0 CG B:TYR68 4.1 43.0 1.0 HG21 B:THR7 4.2 99.8 1.0 CA B:PRO5 4.2 40.9 1.0 HZ B:PHE96 4.2 76.0 1.0 CA B:PHE6 4.2 38.9 1.0 HA B:PHE6 4.3 46.8 1.0 HB3 B:PRO5 4.3 55.4 1.0 HG3 B:PRO5 4.4 52.7 1.0 CZ B:PHE96 4.5 63.3 1.0 C4 B:W63401 4.5 20.0 0.6 HG22 B:THR7 4.5 99.8 1.0 CB B:THR7 4.5 44.9 1.0 O B:W63401 4.6 20.0 0.6 CE2 B:TYR68 4.7 46.5 1.0 HA B:PRO5 4.8 49.2 1.0 O B:ILE69 4.8 35.8 1.0 HD2 B:PHE96 4.9 81.0 1.0 CD2 B:PHE96 4.9 67.5 1.0 H B:ILE69 4.9 46.0 1.0 HE2 B:TYR68 5.0 55.9 1.0 CG2 B:ILE92 5.0 66.3 1.0

Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 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 P08B08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.50 CL B:W63402 0.0 20.0 0.5 C7 B:W63402 1.7 20.0 0.5 C8 B:W63402 2.6 20.0 0.5 C6 B:W63402 2.6 20.0 0.5 HD3 B:PRO106 3.1 55.8 1.0 HG21 B:ILE17 3.2 48.1 1.0 HG22 B:ILE17 3.4 48.1 1.0 HD2 B:PHE22 3.4 63.7 1.0 HB3 B:TYR20 3.5 57.4 1.0 HA B:TYR105 3.6 55.7 1.0 CG2 B:ILE17 3.7 40.0 1.0 HB2 B:TYR20 3.8 57.4 1.0 C3 B:W63402 3.9 20.0 0.5 O B:SER104 3.9 47.0 1.0 C5 B:W63402 3.9 20.0 0.5 CD2 B:PHE22 3.9 53.0 1.0 HE2 B:PHE22 3.9 50.0 1.0 HG23 B:ILE17 3.9 48.1 1.0 HG23 B:VAL103 4.0 54.5 1.0 CD B:PRO106 4.0 46.4 1.0 CB B:TYR20 4.1 47.7 1.0 HG3 B:PRO106 4.1 72.6 1.0 CE2 B:PHE22 4.2 41.6 1.0 HB B:VAL103 4.3 62.6 1.0 HG21 B:VAL103 4.4 54.5 1.0 C4 B:W63402 4.4 20.0 0.5 HB3 B:PHE22 4.5 51.1 1.0 HB3 B:PRO106 4.5 75.3 1.0 CA B:TYR105 4.5 46.3 1.0 C B:SER104 4.5 40.8 1.0 CG B:TYR20 4.6 54.1 1.0 HD2 B:PRO106 4.6 55.8 1.0 CG2 B:VAL103 4.6 45.3 1.0 CG B:PRO106 4.6 60.5 1.0 HG23 B:ILE33 4.6 46.0 1.0 O B:W63402 4.6 20.0 0.5 N B:TYR105 4.7 39.5 1.0 N B:PRO106 4.7 42.8 1.0 CG B:PHE22 4.8 41.1 1.0 HG21 B:ILE33 4.9 46.0 1.0 CB B:VAL103 5.0 52.1 1.0

Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 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 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08B08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:20.0 occ:0.52 CL B:W63403 0.0 20.0 0.5 C7 B:W63403 1.7 20.0 0.5 C8 B:W63403 2.6 20.0 0.5 C6 B:W63403 2.6 20.0 0.5 HB2 B:PHE226 3.0 35.8 1.0 HG13 B:VAL121 3.2 45.4 1.0 HG12 B:ILE126 3.2 78.7 1.0 HB3 B:PHE226 3.2 35.8 1.0 HA B:ILE126 3.3 46.2 1.0 CB B:PHE226 3.4 30.1 1.0 HD2 B:PHE226 3.4 44.0 1.0 CG B:PHE226 3.4 35.7 1.0 CD2 B:PHE226 3.5 36.6 1.0 HA B:GLU223 3.5 43.3 1.0 HG13 B:ILE126 3.5 78.7 1.0 CG1 B:ILE126 3.8 65.5 1.0 C3 B:W63403 3.9 20.0 0.5 C5 B:W63403 3.9 20.0 0.5 HA B:VAL121 3.9 49.0 1.0 HB3 B:LYS125 4.0 66.4 1.0 O B:GLY222 4.0 30.8 1.0 CA B:ILE126 4.0 38.4 1.0 N B:ILE126 4.1 38.5 1.0 HG12 B:ILE129 4.1 91.4 1.0 HB2 B:LYS125 4.1 66.4 1.0 CG1 B:VAL121 4.1 37.8 1.0 HG13 B:ILE129 4.2 91.4 1.0 C B:LYS125 4.2 46.5 1.0 CD1 B:PHE226 4.2 35.2 1.0 CE2 B:PHE226 4.3 43.7 1.0 C B:GLY222 4.3 31.9 1.0 H B:GLN122 4.3 52.0 0.5 H B:ILE126 4.3 46.3 1.0 H B:GLN122 4.3 53.0 0.5 O B:LYS125 4.3 44.2 1.0 HG22 B:VAL121 4.3 38.0 1.0 CA B:GLU223 4.4 36.0 1.0 C4 B:W63403 4.4 20.0 0.5 HG11 B:VAL121 4.5 45.4 1.0 N B:GLU223 4.5 32.3 1.0 CB B:LYS125 4.5 55.3 1.0 HD1 B:PHE226 4.6 42.3 1.0 HG3 B:GLU223 4.6 51.9 1.0 CB B:ILE126 4.6 49.0 1.0 CG1 B:ILE129 4.6 76.1 1.0 HG12 B:VAL121 4.7 45.4 1.0 HE2 B:PHE226 4.7 52.5 1.0 CA B:VAL121 4.7 40.8 1.0 CB B:VAL121 4.8 36.6 1.0 HA3 B:GLY222 4.8 45.1 1.0 O B:GLN122 4.8 34.0 0.5 O B:GLN122 4.8 40.8 0.5 HB2 B:GLU223 4.9 47.3 1.0 H B:PHE226 4.9 37.2 1.0 CE1 B:PHE226 4.9 40.8 1.0 CZ B:PHE226 4.9 51.4 1.0 CA B:PHE226 4.9 30.5 1.0 N B:W63403 4.9 20.0 0.5 N B:GLN122 4.9 44.1 0.5 HD11 B:ILE126 5.0 41.7 1.0 CG2 B:VAL121 5.0 31.6 1.0 N B:GLN122 5.0 43.3 0.5 CA B:LYS125 5.0 43.8 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