Chlorine in PDB 5st4: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D05 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D05 From the F2X-Universal Library, PDB code: 5st4 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)	44.73 / 1.44
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.743, 82.095, 94.338, 90, 108.61, 90
R / Rfree (%)	20.3 / 23

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D05 From the F2X-Universal Library (pdb code 5st4). 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 P02D05 From the F2X-Universal Library, PDB code: 5st4:
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 P02D05 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 P02D05 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:UWR401 0.0 20.0 0.4 C4 B:UWR401 1.7 20.0 0.4 C5 B:UWR401 2.7 20.0 0.4 C3 B:UWR401 2.7 20.0 0.4 HB2 B:PRO5 3.0 31.2 1.0 HE2 B:PHE96 3.0 38.9 1.0 HG1 B:THR7 3.2 39.5 1.0 HB2 B:TYR68 3.2 30.0 1.0 HA B:THR7 3.3 35.5 1.0 HG21 B:ILE92 3.3 53.3 1.0 HG2 B:PRO5 3.3 33.3 1.0 HD2 B:TYR68 3.5 34.7 1.0 C B:PHE6 3.5 27.4 1.0 N B:THR7 3.5 27.5 1.0 OG1 B:THR7 3.6 32.9 1.0 O B:PHE6 3.6 29.4 1.0 CB B:PRO5 3.8 26.0 1.0 CA B:THR7 3.8 29.6 1.0 N B:PHE6 3.9 23.6 1.0 CE2 B:PHE96 3.9 32.4 1.0 C B:PRO5 3.9 24.0 1.0 H B:THR7 4.0 33.0 1.0 C B:UWR401 4.0 20.0 0.4 CG B:PRO5 4.0 27.8 1.0 C2 B:UWR401 4.0 20.0 0.4 H B:PHE6 4.0 28.3 1.0 CG2 B:ILE92 4.0 44.4 1.0 CD2 B:TYR68 4.0 28.9 1.0 CB B:TYR68 4.1 25.0 1.0 HG22 B:ILE92 4.1 53.3 1.0 O B:PRO5 4.1 25.7 1.0 CA B:PHE6 4.1 23.8 1.0 HB3 B:TYR68 4.2 30.0 1.0 HA B:PHE6 4.2 28.5 1.0 HG23 B:ILE92 4.2 53.3 1.0 HZ B:PHE96 4.3 42.6 1.0 HG3 B:PRO5 4.4 33.3 1.0 CG B:TYR68 4.4 27.9 1.0 CB B:THR7 4.4 30.8 1.0 C1 B:UWR401 4.5 20.0 0.4 CA B:PRO5 4.5 24.3 1.0 HB3 B:PRO5 4.5 31.2 1.0 CZ B:PHE96 4.6 35.5 1.0 H B:ILE69 4.8 29.8 1.0 HD2 B:PHE96 4.9 45.5 1.0 CD2 B:PHE96 4.9 37.9 1.0 CE2 B:TYR68 4.9 29.9 1.0 HD12 B:ILE92 5.0 57.9 1.0 O B:ILE69 5.0 26.4 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P02D05 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 P02D05 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.30 CL B:UWR402 0.0 20.0 0.3 C4 B:UWR402 1.7 20.0 0.3 C3 B:UWR402 2.6 20.0 0.3 C5 B:UWR402 2.7 20.0 0.3 HD3 B:PRO106 2.7 40.3 1.0 HG21 B:ILE17 3.2 35.2 1.0 HG22 B:ILE17 3.2 35.2 1.0 HD2 B:PHE22 3.3 35.2 1.0 HD2 B:PRO106 3.4 40.3 1.0 CD B:PRO106 3.4 33.6 1.0 HB2 B:TYR20 3.5 35.8 1.0 HB3 B:TYR20 3.5 35.8 1.0 CG2 B:ILE17 3.6 29.4 1.0 HG3 B:PRO106 3.7 47.8 1.0 HE2 B:PHE22 3.8 35.0 1.0 CD2 B:PHE22 3.8 29.4 1.0 HA B:TYR105 3.8 31.0 1.0 C2 B:UWR402 3.9 20.0 0.3 HG23 B:ILE17 3.9 35.2 1.0 C B:UWR402 4.0 20.0 0.3 CB B:TYR20 4.0 29.8 1.0 CE2 B:PHE22 4.0 29.2 1.0 CG B:PRO106 4.1 39.8 1.0 HG21 B:VAL103 4.3 35.5 1.0 HG23 B:VAL103 4.3 35.5 1.0 C1 B:UWR402 4.4 20.0 0.3 HB3 B:PHE22 4.5 33.7 1.0 HG2 B:PRO106 4.6 47.8 1.0 CG B:TYR20 4.6 28.6 1.0 HB B:VAL103 4.7 39.4 1.0 O B:SER104 4.7 29.9 1.0 HD2 B:TYR20 4.7 36.2 1.0 N B:PRO106 4.7 31.1 1.0 CA B:TYR105 4.7 25.9 1.0 CG B:PHE22 4.7 27.0 1.0 CG2 B:VAL103 4.8 29.6 1.0 HG23 B:ILE33 4.9 30.6 1.0 CD2 B:TYR20 4.9 30.2 1.0 HD13 B:ILE33 4.9 29.8 1.0 CB B:ILE17 5.0 25.7 1.0 HB B:ILE17 5.0 30.8 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