Chlorine in PDB 5sth: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02H09 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02H09 From the F2X-Universal Library, PDB code: 5sth 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)	44.72 / 1.67
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.096, 81.931, 93.796, 90, 108.52, 90
R / Rfree (%)	25.6 / 29.3

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02H09 From the F2X-Universal Library (pdb code 5sth). 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 P02H09 From the F2X-Universal Library, PDB code: 5sth:
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 P02H09 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 P02H09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.54 CL B:8K2401 0.0 20.0 0.5 C3 B:8K2401 1.6 20.0 0.5 C2 B:8K2401 2.6 20.0 0.5 HB2 B:TYR68 2.8 70.9 1.0 S1 B:8K2401 2.8 20.0 0.5 HG2 B:PRO5 2.9 79.0 1.0 HD2 B:TYR68 3.2 77.9 1.0 HB2 B:PRO5 3.2 53.1 1.0 HG1 B:THR7 3.3 60.8 1.0 HE2 B:PHE96 3.4 133.8 1.0 HA B:THR7 3.6 57.6 1.0 CB B:TYR68 3.6 58.7 1.0 HB3 B:TYR68 3.6 70.9 1.0 N B:THR7 3.7 60.7 1.0 CG B:PRO5 3.7 65.4 1.0 C B:PHE6 3.7 60.9 1.0 CD2 B:TYR68 3.7 64.5 1.0 OG1 B:THR7 3.7 50.3 1.0 C1 B:8K2401 3.7 20.0 0.5 C B:PRO5 3.8 44.9 1.0 CB B:PRO5 3.8 43.9 1.0 N B:PHE6 3.9 42.8 1.0 O B:PRO5 3.9 40.4 1.0 C B:8K2401 3.9 20.0 0.5 CG B:TYR68 3.9 71.8 1.0 H B:THR7 4.0 73.3 1.0 H B:PHE6 4.0 51.8 1.0 O B:PHE6 4.0 43.7 1.0 HG3 B:PRO5 4.0 79.0 1.0 CA B:THR7 4.1 47.6 1.0 CA B:PHE6 4.2 42.6 1.0 HA B:PHE6 4.2 51.6 1.0 CE2 B:PHE96 4.3 111.2 1.0 HZ B:PHE96 4.3 111.7 1.0 CA B:PRO5 4.4 32.6 1.0 HG21 B:ILE92 4.5 97.4 1.0 CB B:THR7 4.6 62.5 1.0 H B:ILE69 4.6 50.5 1.0 HB3 B:PRO5 4.7 53.1 1.0 CE2 B:TYR68 4.7 68.3 1.0 CZ B:PHE96 4.7 92.7 1.0 O B:ILE69 4.9 35.7 1.0 CA B:TYR68 4.9 55.5 1.0 HG22 B:ILE92 4.9 97.4 1.0 CD B:PRO5 4.9 42.5 1.0 HE2 B:TYR68 4.9 82.5 1.0 HA B:TYR68 4.9 67.1 1.0 HD2 B:PRO5 5.0 51.5 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02H09 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 P02H09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.66 CL B:8K2402 0.0 20.0 0.7 C3 B:8K2402 1.6 20.0 0.7 C2 B:8K2402 2.6 20.0 0.7 HA2 B:GLY235 2.8 58.3 1.0 HD23 B:LEU283 2.9 90.1 1.0 S1 B:8K2402 3.0 20.0 0.7 HD21 B:LEU283 3.1 90.1 1.0 HB2 B:SER240 3.3 54.5 1.0 HB1 B:ALA231 3.4 48.7 1.0 C B:GLY235 3.4 46.0 1.0 HA B:TYR237 3.4 37.0 1.0 CD2 B:LEU283 3.5 74.7 1.0 O B:ASN236 3.5 44.7 1.0 O B:ALA231 3.5 42.2 1.0 CA B:GLY235 3.5 48.2 1.0 HA B:ALA231 3.6 51.7 1.0 N B:ASN236 3.7 38.5 1.0 C B:ASN236 3.7 66.2 1.0 C1 B:8K2402 3.7 20.0 0.7 H B:ASN236 3.8 46.6 1.0 O B:GLY235 3.9 51.5 1.0 C B:8K2402 4.0 20.0 0.7 CA B:ALA231 4.1 42.7 1.0 N B:TYR237 4.1 39.5 1.0 C B:ALA231 4.1 48.6 1.0 HB3 B:SER240 4.1 54.5 1.0 HD22 B:LEU283 4.1 90.1 1.0 HA3 B:GLY235 4.1 58.3 1.0 CB B:ALA231 4.1 40.2 1.0 HG B:LEU283 4.2 85.9 1.0 CB B:SER240 4.2 45.0 1.0 CA B:TYR237 4.2 30.5 1.0 H B:GLY235 4.3 43.5 1.0 HG B:SER240 4.4 55.6 1.0 CA B:ASN236 4.4 49.8 1.0 CG B:LEU283 4.4 71.2 1.0 HA B:LEU283 4.4 69.2 1.0 N B:GLY235 4.5 35.9 1.0 HB2 B:ALA231 4.5 48.7 1.0 H B:SER240 4.6 44.3 1.0 HG13 B:ILE282 4.6 130.1 1.0 H B:TYR237 4.8 47.9 1.0 HB2 B:TYR237 4.8 67.5 1.0 OG B:SER240 4.8 45.9 1.0 HD1 B:TYR237 4.9 60.8 1.0 HB3 B:ALA231 4.9 48.7 1.0 HA B:ASN236 5.0 60.2 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