Chlorine in PDB 5stc: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02F09 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02F09 From the F2X-Universal Library, PDB code: 5stc 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)	44.67 / 1.44
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.439, 82.059, 94.103, 90, 108.31, 90
R / Rfree (%)	21.1 / 22.9

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02F09 From the F2X-Universal Library (pdb code 5stc). 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 P02F09 From the F2X-Universal Library, PDB code: 5stc:
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 P02F09 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 P02F09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.50 CL A:V9P2101 0.0 20.0 0.5 C4 A:V9P2101 1.8 20.0 0.5 C3 A:V9P2101 2.6 20.0 0.5 N A:V9P2101 3.0 20.0 0.5 HB3 A:LEU1988 3.3 32.3 1.0 C2 A:V9P2101 3.4 20.0 0.5 HB2 A:LEU1988 3.8 32.3 1.0 C1 A:V9P2101 3.9 20.0 0.5 CB A:LEU1988 4.0 26.9 1.0 HD13 A:LEU1988 4.1 47.0 1.0 HD12 A:LEU1988 4.2 47.0 1.0 N1 A:V9P2101 4.4 20.0 0.5 CD1 A:LEU1988 4.5 39.2 1.0 O A:HOH2284 4.6 30.0 1.0 C A:V9P2101 4.6 20.0 0.5 C A:LEU1988 4.8 28.5 1.0 O A:HOH2290 4.8 30.0 1.0 O A:LEU1988 4.8 29.3 1.0 CG A:LEU1988 4.9 34.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02F09 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 P02F09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.40 CL B:V9P401 0.0 20.0 0.4 C4 B:V9P401 1.8 20.0 0.4 C3 B:V9P401 2.7 20.0 0.4 HD1 B:PHE89 2.8 42.3 1.0 HG2 B:GLU83 2.9 47.5 1.0 N B:V9P401 3.0 20.0 0.4 HA B:PHE89 3.2 43.4 1.0 C1 B:V9P401 3.3 20.0 0.4 HG21 B:ILE92 3.5 48.8 1.0 CD1 B:PHE89 3.5 35.2 1.0 HB2 B:GLU83 3.6 43.3 1.0 HG2 B:PRO5 3.6 38.3 1.0 HG13 B:ILE92 3.7 59.5 1.0 HG3 B:PRO5 3.8 38.3 1.0 CG B:GLU83 3.8 39.6 1.0 HB B:ILE92 3.8 48.8 1.0 HD3 B:LYS88 4.0 62.2 1.0 OE1 B:GLU83 4.0 39.9 1.0 HB3 B:TYR68 4.0 31.8 1.0 C2 B:V9P401 4.0 20.0 0.4 HE1 B:PHE89 4.1 36.2 1.0 CB B:GLU83 4.1 36.1 1.0 CA B:PHE89 4.1 36.1 1.0 HD1 B:TYR68 4.2 34.4 1.0 CG B:PRO5 4.2 31.9 1.0 HB2 B:PHE89 4.2 38.0 1.0 CG2 B:ILE92 4.2 40.7 1.0 CE1 B:PHE89 4.3 30.2 1.0 CD1 B:TYR68 4.3 28.7 1.0 C B:V9P401 4.3 20.0 0.4 HB3 B:GLU83 4.3 43.3 1.0 CB B:ILE92 4.3 40.6 1.0 CD B:GLU83 4.4 39.6 1.0 HG22 B:ILE92 4.4 48.8 1.0 CG B:PHE89 4.4 31.4 1.0 CG1 B:ILE92 4.5 49.6 1.0 CB B:PHE89 4.5 31.6 1.0 HG3 B:GLU83 4.5 47.5 1.0 CG B:TYR68 4.5 29.5 1.0 HB2 B:PRO5 4.6 30.6 1.0 CB B:TYR68 4.6 26.5 1.0 HB2 B:TYR68 4.7 31.8 1.0 N1 B:V9P401 4.7 20.0 0.4 CE1 B:TYR68 4.8 32.0 1.0 N B:PHE89 4.8 38.1 1.0 HG12 B:ILE92 4.9 59.5 1.0 CD B:LYS88 4.9 51.8 1.0 CB B:PRO5 4.9 25.5 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