Chlorine in PDB 7fkz: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04G08 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04G08 From the F2X-Universal Library, PDB code: 7fkz 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)	44.05 / 1.58
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.807, 81.861, 92.544, 90, 107.82, 90
R / Rfree (%)	21.3 / 25.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04G08 From the F2X-Universal Library (pdb code 7fkz). 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 P04G08 From the F2X-Universal Library, PDB code: 7fkz:
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 P04G08 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 P04G08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.42 CL1 B:VL8401 0.0 20.0 0.4 C8 B:VL8401 1.7 20.0 0.4 C7 B:VL8401 2.7 20.0 0.4 C9 B:VL8401 2.7 20.0 0.4 HD1 B:PHE89 2.7 65.1 1.0 HG2 B:PRO5 2.9 51.8 1.0 HB3 B:TYR68 3.1 46.7 1.0 CL B:VL8401 3.2 20.0 0.4 HE1 B:PHE89 3.3 50.5 1.0 CG B:TYR68 3.4 42.9 1.0 CD1 B:PHE89 3.4 54.2 1.0 CD1 B:TYR68 3.6 38.0 1.0 HG21 B:ILE92 3.6 68.4 1.0 CB B:TYR68 3.6 38.9 1.0 HG3 B:PRO5 3.7 51.8 1.0 HD1 B:TYR68 3.7 45.6 1.0 HB2 B:TYR68 3.7 46.7 1.0 CG B:PRO5 3.7 43.2 1.0 CE1 B:PHE89 3.8 42.0 1.0 HB2 B:GLU83 3.8 67.5 1.0 HA B:PHE89 3.9 58.2 1.0 CD2 B:TYR68 3.9 46.0 1.0 HB3 B:GLU83 4.0 67.5 1.0 C6 B:VL8401 4.0 20.0 0.4 C10 B:VL8401 4.0 20.0 0.4 HB B:ILE92 4.1 70.7 1.0 CE1 B:TYR68 4.1 49.8 1.0 HG2 B:GLU83 4.1 70.2 1.0 HG22 B:ILE92 4.2 68.4 1.0 HD2 B:TYR68 4.2 55.2 1.0 CG2 B:ILE92 4.3 57.0 1.0 CB B:GLU83 4.3 56.2 1.0 CE2 B:TYR68 4.4 41.2 1.0 HB2 B:PRO5 4.4 51.0 1.0 C5 B:VL8401 4.5 20.0 0.4 HD2 B:PRO5 4.5 49.4 1.0 CZ B:TYR68 4.6 47.3 1.0 CG B:PHE89 4.6 52.7 1.0 HE1 B:TYR68 4.6 59.8 1.0 HG13 B:ILE92 4.7 69.8 1.0 CB B:ILE92 4.7 58.9 1.0 CB B:PRO5 4.7 42.5 1.0 CG B:GLU83 4.7 58.5 1.0 CD B:PRO5 4.8 41.2 1.0 CA B:PHE89 4.8 48.5 1.0 HB2 B:PHE89 4.8 56.9 1.0 OE1 B:GLU83 5.0 52.0 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04G08 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 P04G08 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.42 CL B:VL8401 0.0 20.0 0.4 C9 B:VL8401 1.7 20.0 0.4 C10 B:VL8401 2.7 20.0 0.4 C8 B:VL8401 2.7 20.0 0.4 HB2 B:PRO5 2.9 51.0 1.0 HE2 B:PHE96 3.1 59.4 1.0 HG21 B:ILE92 3.1 68.4 1.0 CL1 B:VL8401 3.2 20.0 0.4 HG2 B:PRO5 3.2 51.8 1.0 HB2 B:TYR68 3.3 46.7 1.0 HD2 B:TYR68 3.3 55.2 1.0 HG1 B:THR7 3.5 53.0 1.0 HA B:THR7 3.6 50.5 1.0 CD2 B:TYR68 3.7 46.0 1.0 CB B:PRO5 3.7 42.5 1.0 CG B:PRO5 3.9 43.2 1.0 CG2 B:ILE92 3.9 57.0 1.0 HG22 B:ILE92 3.9 68.4 1.0 CB B:TYR68 3.9 38.9 1.0 C5 B:VL8401 4.0 20.0 0.4 C B:PHE6 4.0 44.3 1.0 C7 B:VL8401 4.0 20.0 0.4 HB3 B:TYR68 4.0 46.7 1.0 CE2 B:PHE96 4.0 49.5 1.0 O B:PHE6 4.0 44.0 1.0 CG B:TYR68 4.1 42.9 1.0 N B:THR7 4.1 45.1 1.0 C B:PRO5 4.2 38.9 1.0 N B:PHE6 4.2 38.3 1.0 HG23 B:ILE92 4.2 68.4 1.0 HG3 B:PRO5 4.3 51.8 1.0 H B:PHE6 4.3 46.0 1.0 OG1 B:THR7 4.3 44.2 1.0 CA B:THR7 4.3 42.1 1.0 HB3 B:PRO5 4.4 51.0 1.0 O B:PRO5 4.4 42.3 1.0 HZ B:PHE96 4.5 64.8 1.0 CE2 B:TYR68 4.5 41.2 1.0 C6 B:VL8401 4.5 20.0 0.4 CA B:PHE6 4.6 38.4 1.0 HA B:PHE6 4.6 46.1 1.0 H B:THR7 4.6 54.1 1.0 CA B:PRO5 4.6 41.5 1.0 HE2 B:TYR68 4.7 49.5 1.0 CZ B:PHE96 4.7 54.0 1.0 HD2 B:PHE96 4.9 71.3 1.0 HG13 B:ILE92 4.9 69.8 1.0 C3 B:VL8401 5.0 20.0 0.4 N B:VL8401 5.0 20.0 0.4 CD2 B:PHE96 5.0 59.4 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