Chlorine in PDB 7foq: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08C10 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08C10 From the F2X-Universal Library, PDB code: 7foq 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)	43.92 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.127, 80.713, 92.107, 90, 108.77, 90
R / Rfree (%)	21.2 / 26.9

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08C10 From the F2X-Universal Library (pdb code 7foq). 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 P08C10 From the F2X-Universal Library, PDB code: 7foq:
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 P08C10 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 P08C10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.50 CL1 A:W4R2101 0.0 20.0 0.5 C7 A:W4R2101 1.6 20.0 0.5 C6 A:W4R2101 2.5 20.0 0.5 C8 A:W4R2101 2.6 20.0 0.5 C5 A:W4R2101 2.8 20.0 0.5 C4 A:W4R2101 3.4 20.0 0.5 HE1 A:HIS1888 3.6 90.5 1.0 O2 A:W4R2101 3.6 20.0 0.5 HE2 A:HIS1888 3.7 92.5 1.0 C11 A:W4R2101 3.7 20.0 0.5 CE1 A:HIS1888 3.7 75.4 1.0 NE2 A:HIS1888 3.8 77.0 1.0 C9 A:W4R2101 3.9 20.0 0.5 C10 A:W4R2101 4.3 20.0 0.5 N A:W4R2101 4.3 20.0 0.5 ND1 A:HIS1888 4.4 75.4 1.0 CD2 A:HIS1888 4.5 51.6 1.0 CG A:HIS1888 4.8 61.0 1.0 CL A:W4R2101 4.9 20.0 0.5 C A:W4R2101 4.9 20.0 0.5 HD2 A:HIS1888 5.0 61.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08C10 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 P08C10 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:W4R2101 0.0 20.0 0.5 C11 A:W4R2101 1.6 20.0 0.5 C6 A:W4R2101 2.4 20.0 0.5 HD22 A:LEU1988 2.6 59.7 1.0 C10 A:W4R2101 2.6 20.0 0.5 C5 A:W4R2101 2.6 20.0 0.5 HB3 A:HIS1888 2.8 51.0 1.0 HB3 A:LEU1988 3.0 56.5 1.0 HD13 A:LEU1988 3.2 69.9 1.0 C4 A:W4R2101 3.2 20.0 0.5 HE2 A:PHE1890 3.2 70.7 1.0 CE2 A:PHE1890 3.4 58.9 1.0 O2 A:W4R2101 3.4 20.0 0.5 CD2 A:LEU1988 3.4 49.7 1.0 C7 A:W4R2101 3.6 20.0 0.5 CB A:HIS1888 3.6 42.5 1.0 CD2 A:PHE1890 3.7 53.0 1.0 HD21 A:LEU1988 3.7 59.7 1.0 CG A:HIS1888 3.7 61.0 1.0 HD2 A:PHE1890 3.8 63.5 1.0 CB A:LEU1988 3.8 47.0 1.0 C9 A:W4R2101 3.9 20.0 0.5 CG A:LEU1988 3.9 51.8 1.0 CZ A:PHE1890 3.9 44.9 1.0 CD1 A:LEU1988 4.0 58.2 1.0 ND1 A:HIS1888 4.0 75.4 1.0 HA A:HIS1888 4.1 46.4 1.0 HA A:LEU1988 4.1 52.4 1.0 HZ A:PHE1890 4.2 53.9 1.0 HD23 A:LEU1988 4.2 59.7 1.0 N A:W4R2101 4.2 20.0 0.5 C8 A:W4R2101 4.3 20.0 0.5 HB2 A:HIS1888 4.4 51.0 1.0 CA A:HIS1888 4.4 38.7 1.0 HD11 A:LEU1988 4.4 69.9 1.0 CG A:PHE1890 4.5 36.5 1.0 CA A:LEU1988 4.5 43.6 1.0 CD2 A:HIS1888 4.5 51.6 1.0 HB2 A:LEU1988 4.5 56.5 1.0 H A:LEU1889 4.6 44.2 1.0 HA A:PHE1890 4.6 44.5 1.0 O A:LEU1889 4.6 36.8 1.0 CE1 A:PHE1890 4.6 45.7 1.0 C A:W4R2101 4.7 20.0 0.5 HD12 A:LEU1988 4.7 69.9 1.0 N A:LEU1889 4.8 36.8 1.0 O A:W4R2101 4.8 20.0 0.5 CE1 A:HIS1888 4.8 75.4 1.0 C A:HIS1888 4.8 35.4 1.0 CD1 A:PHE1890 4.9 42.2 1.0 CL1 A:W4R2101 4.9 20.0 0.5 HG A:LEU1988 4.9 62.1 1.0 HD2 A:HIS1888 4.9 61.9 1.0 O A:PHE1989 4.9 38.6 1.0 C A:LEU1889 5.0 36.7 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