Chlorine in PDB 7fk8: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 From the F2X-Universal Library, PDB code: 7fk8 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)	44.29 / 1.67
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.791, 81.543, 93.252, 90, 108.94, 90
R / Rfree (%)	25.6 / 30.3

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 From the F2X-Universal Library also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 From the F2X-Universal Library (pdb code 7fk8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 From the F2X-Universal Library, PDB code: 7fk8:

Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04B07 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 P04B07 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.80 CL B:WAO401 0.0 20.0 0.8 C8 B:WAO401 1.5 20.0 0.8 C9 B:WAO401 2.4 20.0 0.8 C7 B:WAO401 2.5 20.0 0.8 HD1 B:PHE89 2.7 76.0 1.0 HB3 B:TYR68 3.0 48.9 1.0 F B:WAO401 3.0 20.0 0.8 HG2 B:PRO5 3.2 45.7 1.0 HE1 B:PHE89 3.4 52.5 1.0 CG B:TYR68 3.4 43.1 1.0 CD1 B:PHE89 3.4 63.0 1.0 HG3 B:PRO5 3.5 45.7 1.0 HD12 B:ILE92 3.5 122.3 1.0 CB B:TYR68 3.5 40.4 1.0 CD1 B:TYR68 3.5 41.0 1.0 HB2 B:TYR68 3.5 48.9 1.0 HG21 B:ILE92 3.6 82.0 1.0 HD1 B:TYR68 3.6 49.6 1.0 HB2 B:GLU83 3.7 78.5 1.0 C4 B:WAO401 3.7 20.0 0.8 C6 B:WAO401 3.7 20.0 0.8 CE1 B:PHE89 3.7 43.4 1.0 CG B:PRO5 3.8 37.8 1.0 HA B:PHE89 3.8 65.2 1.0 CD2 B:TYR68 3.9 56.6 1.0 HB B:ILE92 4.1 83.3 1.0 CE1 B:TYR68 4.1 45.7 1.0 C5 B:WAO401 4.1 20.0 0.8 HD2 B:TYR68 4.2 68.3 1.0 HG2 B:GLU83 4.3 82.2 1.0 CG2 B:ILE92 4.3 68.0 1.0 HG22 B:ILE92 4.4 82.0 1.0 CD1 B:ILE92 4.4 101.6 1.0 HB2 B:PRO5 4.4 47.2 1.0 CE2 B:TYR68 4.4 50.0 1.0 HD11 B:ILE92 4.4 122.3 1.0 CB B:GLU83 4.5 65.1 1.0 HB3 B:GLU83 4.5 78.5 1.0 CZ B:TYR68 4.5 84.5 1.0 CG B:PHE89 4.6 53.8 1.0 HE1 B:TYR68 4.6 55.2 1.0 CB B:ILE92 4.7 69.1 1.0 CB B:PRO5 4.7 39.0 1.0 CA B:PHE89 4.8 54.0 1.0 HG23 B:VAL93 4.8 73.0 1.0 HD2 B:PRO5 4.8 44.2 1.0 HB2 B:PHE89 4.8 87.9 1.0 CG B:GLU83 4.9 68.2 1.0 CD B:PRO5 4.9 36.5 1.0 CA B:TYR68 5.0 44.0 1.0 CB B:PHE89 5.0 72.9 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