Chlorine in PDB 5st5: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D06 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D06 From the F2X-Universal Library, PDB code: 5st5 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)	44.61 / 1.61
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.064, 81.771, 93.556, 90, 108.61, 90
R / Rfree (%)	28.4 / 33.3

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D06 From the F2X-Universal Library (pdb code 5st5). 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 P02D06 From the F2X-Universal Library, PDB code: 5st5:
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 P02D06 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 P02D06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.88 CL B:UXB401 0.0 20.0 0.9 C4 B:UXB401 1.6 20.0 0.9 C3 B:UXB401 2.5 20.0 0.9 C5 B:UXB401 2.7 20.0 0.9 HB2 B:PRO5 2.8 55.6 1.0 HE2 B:PHE96 2.9 74.7 1.0 HB2 B:TYR68 3.2 49.1 1.0 HG2 B:PRO5 3.3 49.0 1.0 HG21 B:ILE92 3.4 105.6 1.0 HA B:THR7 3.4 69.4 1.0 HG1 B:THR7 3.5 63.9 1.0 C B:PHE6 3.5 111.2 1.0 O B:PHE6 3.6 56.4 1.0 CB B:PRO5 3.7 46.3 1.0 N B:THR7 3.7 58.1 1.0 N B:PHE6 3.8 36.2 1.0 CE2 B:PHE96 3.8 62.2 1.0 C2 B:UXB401 3.8 20.0 0.9 C B:PRO5 3.8 42.0 1.0 HB3 B:TYR68 3.8 49.1 1.0 H B:PHE6 3.9 43.5 1.0 C B:UXB401 3.9 20.0 0.9 OG1 B:THR7 3.9 53.2 1.0 CB B:TYR68 3.9 40.9 1.0 O B:PRO5 3.9 40.5 1.0 CG B:PRO5 4.0 40.8 1.0 HD2 B:TYR68 4.0 59.9 1.0 CA B:THR7 4.0 57.8 1.0 HG22 B:ILE92 4.1 105.6 1.0 CA B:PHE6 4.1 46.8 1.0 CG2 B:ILE92 4.1 88.0 1.0 HA B:PHE6 4.1 56.2 1.0 H B:THR7 4.2 69.8 1.0 HZ B:PHE96 4.2 85.7 1.0 HG23 B:ILE92 4.3 105.6 1.0 CD2 B:TYR68 4.3 49.9 1.0 CG B:TYR68 4.3 51.8 1.0 C1 B:UXB401 4.4 20.0 0.9 CA B:PRO5 4.4 51.6 1.0 HB3 B:PRO5 4.4 55.6 1.0 HG3 B:PRO5 4.4 49.0 1.0 CZ B:PHE96 4.5 71.4 1.0 CB B:THR7 4.6 48.8 1.0 HD2 B:PHE96 4.7 76.5 1.0 CD2 B:PHE96 4.8 63.8 1.0 H B:ILE69 4.9 111.3 1.0 O B:ILE69 5.0 34.4 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D06 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 P02D06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.74 CL B:UXB402 0.0 20.0 0.7 C4 B:UXB402 1.6 20.0 0.7 C3 B:UXB402 2.6 20.0 0.7 C5 B:UXB402 2.6 20.0 0.7 HD3 B:PRO106 2.8 63.2 1.0 HD2 B:PHE22 3.3 112.5 1.0 HG22 B:ILE17 3.3 77.6 1.0 HB2 B:TYR20 3.4 66.4 1.0 HG21 B:ILE17 3.4 77.6 1.0 HB3 B:TYR20 3.5 66.4 1.0 HG3 B:PRO106 3.5 78.7 1.0 CD B:PRO106 3.7 52.7 1.0 CG2 B:ILE17 3.7 64.6 1.0 CD2 B:PHE22 3.8 93.8 1.0 C2 B:UXB402 3.8 20.0 0.7 HG23 B:ILE17 3.8 77.6 1.0 C B:UXB402 3.9 20.0 0.7 CB B:TYR20 3.9 55.3 1.0 HD2 B:PRO106 3.9 63.2 1.0 HE2 B:PHE22 4.1 60.6 1.0 CG B:PRO106 4.1 65.6 1.0 HB3 B:PHE22 4.1 79.6 1.0 HA B:TYR105 4.2 51.9 1.0 CE2 B:PHE22 4.2 50.5 1.0 C1 B:UXB402 4.4 20.0 0.7 HB3 B:PRO106 4.4 76.7 1.0 CG B:PHE22 4.6 75.4 1.0 O B:SER104 4.7 88.8 1.0 CG B:TYR20 4.7 47.4 1.0 HG21 B:VAL103 4.7 67.4 1.0 HD2 B:TYR20 4.7 58.8 1.0 HA B:SER21 4.7 61.4 1.0 HG23 B:VAL103 4.7 67.4 1.0 N B:PRO106 4.8 112.7 1.0 N B:SER21 4.8 44.0 1.0 CB B:PRO106 4.8 63.9 1.0 C B:TYR20 4.8 63.0 1.0 HG2 B:PRO106 4.9 78.7 1.0 CB B:PHE22 4.9 66.3 1.0 C7 B:UXB402 4.9 20.0 0.7 C B:SER21 4.9 45.3 1.0 C6 B:UXB402 4.9 20.0 0.7 O B:SER21 5.0 45.0 1.0 CD2 B:TYR20 5.0 49.0 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