Chlorine in PDB 7fp2: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08F10 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08F10 From the F2X-Universal Library, PDB code: 7fp2 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)	44.10 / 1.64
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.106, 81.407, 92.804, 90, 108.13, 90
R / Rfree (%)	20 / 25.3

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08F10 From the F2X-Universal Library (pdb code 7fp2). 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 P08F10 From the F2X-Universal Library, PDB code: 7fp2:
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 P08F10 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 P08F10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.34 CL A:WDC2101 0.0 20.0 0.3 C9 A:WDC2101 1.7 20.0 0.3 C8 A:WDC2101 2.7 20.0 0.3 C4 A:WDC2101 2.7 20.0 0.3 C A:WDC2101 2.9 20.0 0.3 C3 A:WDC2101 3.1 20.0 0.3 HB2 A:ASN1990 3.3 49.0 1.0 HD2 A:HIS1888 3.4 64.3 1.0 N A:WDC2101 3.4 20.0 0.3 N A:ASN1990 3.6 34.3 1.0 HA A:ASN1990 3.7 44.7 1.0 H A:ASN1990 3.7 41.2 1.0 C A:PHE1989 3.9 35.9 1.0 O A:PHE1989 3.9 36.5 1.0 CD2 A:HIS1888 3.9 53.6 1.0 CA A:ASN1990 3.9 37.2 1.0 C1 A:WDC2101 3.9 20.0 0.3 HA A:HIS1888 3.9 46.8 1.0 C7 A:WDC2101 4.0 20.0 0.3 C5 A:WDC2101 4.0 20.0 0.3 CB A:ASN1990 4.0 40.8 1.0 HD22 A:ASN1990 4.2 58.9 1.0 HB3 A:LEU1988 4.2 48.9 1.0 HE2 A:HIS1888 4.4 66.7 1.0 NE2 A:HIS1888 4.5 55.5 1.0 C6 A:WDC2101 4.5 20.0 0.3 CA A:PHE1989 4.7 34.0 1.0 HA A:PHE1989 4.7 40.8 1.0 N A:PHE1989 4.7 35.5 1.0 CG A:HIS1888 4.7 49.9 1.0 HB3 A:ASN1990 4.7 49.0 1.0 H A:LEU1889 4.7 39.1 1.0 ND2 A:ASN1990 4.7 49.0 1.0 C A:LEU1988 4.8 50.3 1.0 CG A:ASN1990 4.8 37.0 1.0 O A:LEU1988 4.8 42.2 1.0 CA A:HIS1888 4.9 39.0 1.0 CB A:LEU1988 5.0 40.8 1.0 HB2 A:LEU1988 5.0 48.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08F10 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 P08F10 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:WDC401 0.0 20.0 0.4 C9 B:WDC401 1.7 20.0 0.4 HB2 B:PRO5 2.5 53.8 1.0 C8 B:WDC401 2.6 20.0 0.4 C4 B:WDC401 2.8 20.0 0.4 HG1 B:THR7 3.0 63.4 1.0 N B:WDC401 3.0 20.0 0.4 HA B:THR7 3.1 63.2 1.0 HE2 B:PHE96 3.1 64.8 1.0 C3 B:WDC401 3.2 20.0 0.4 HG21 B:ILE92 3.3 73.3 1.0 CB B:PRO5 3.5 44.8 1.0 HD2 B:TYR68 3.6 58.8 1.0 N B:THR7 3.6 49.9 1.0 C B:WDC401 3.6 20.0 0.4 HB2 B:TYR68 3.7 50.8 1.0 CA B:THR7 3.8 52.6 1.0 OG1 B:THR7 3.8 52.8 1.0 H B:THR7 3.8 59.8 1.0 C B:PHE6 3.8 49.1 1.0 HG2 B:PRO5 3.9 57.3 1.0 C7 B:WDC401 3.9 20.0 0.4 HB3 B:PRO5 3.9 53.8 1.0 H B:PHE6 4.0 48.2 1.0 CE2 B:PHE96 4.0 54.0 1.0 C5 B:WDC401 4.0 20.0 0.4 C B:PRO5 4.1 43.1 1.0 CD2 B:TYR68 4.1 48.9 1.0 O B:PHE6 4.1 47.7 1.0 N B:PHE6 4.1 40.2 1.0 CG2 B:ILE92 4.1 61.1 1.0 CG B:PRO5 4.3 47.7 1.0 HG22 B:ILE92 4.3 73.3 1.0 C1 B:WDC401 4.3 20.0 0.4 CA B:PRO5 4.3 42.6 1.0 O B:PRO5 4.4 39.6 1.0 CB B:THR7 4.4 59.6 1.0 CA B:PHE6 4.5 43.8 1.0 C6 B:WDC401 4.5 20.0 0.4 HA B:PHE6 4.5 52.6 1.0 HG23 B:ILE92 4.5 73.3 1.0 CB B:TYR68 4.5 42.3 1.0 CG B:TYR68 4.6 43.0 1.0 HZ B:PHE96 4.6 73.0 1.0 HB3 B:TYR68 4.7 50.8 1.0 HG13 B:ILE92 4.7 78.2 1.0 HG3 B:PRO5 4.8 57.3 1.0 HD2 B:PHE96 4.8 80.0 1.0 CE2 B:TYR68 4.8 48.5 1.0 HE2 B:TYR68 4.8 58.2 1.0 CZ B:PHE96 4.8 60.8 1.0 HA B:PRO5 4.9 51.1 1.0 CD2 B:PHE96 4.9 66.6 1.0 C B:THR7 5.0 40.1 1.0 HB B:THR7 5.0 71.5 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