Chlorine in PDB 7fm5: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 From the F2X-Universal Library, PDB code: 7fm5 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)	44.31 / 1.56
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.326, 82.08, 93.267, 90, 108.18, 90
R / Rfree (%)	21.3 / 23.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 From the F2X-Universal Library (pdb code 7fm5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 From the F2X-Universal Library, PDB code: 7fm5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 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 P06A02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.60 CL B:VSX401 0.0 20.0 0.6 C4 B:VSX401 1.7 20.0 0.6 C5 B:VSX401 2.5 20.0 0.6 HB2 B:PRO5 2.7 43.9 1.0 C3 B:VSX401 2.7 20.0 0.6 HE2 B:PHE96 2.8 52.5 1.0 HG2 B:PRO5 3.1 44.5 1.0 HB2 B:TYR68 3.2 47.8 1.0 HG21 B:ILE92 3.3 59.7 1.0 HA B:THR7 3.4 46.7 1.0 C B:PHE6 3.5 37.5 1.0 O B:PHE6 3.5 36.7 1.0 HD2 B:TYR68 3.5 48.8 1.0 CB B:PRO5 3.5 36.6 1.0 HG1 B:THR7 3.6 48.1 1.0 HG22 B:ILE92 3.7 59.7 1.0 N B:THR7 3.7 37.3 1.0 CE2 B:PHE96 3.7 43.8 1.0 CG B:PRO5 3.7 37.1 1.0 N B:PHE6 3.7 31.7 1.0 C B:PRO5 3.8 31.2 1.0 C6 B:VSX401 3.8 20.0 0.6 H B:PHE6 3.9 38.0 1.0 CG2 B:ILE92 3.9 49.8 1.0 C2 B:VSX401 3.9 20.0 0.6 OG1 B:THR7 4.0 40.1 1.0 CB B:TYR68 4.0 39.8 1.0 CA B:THR7 4.0 38.9 1.0 HB3 B:TYR68 4.1 47.8 1.0 HZ B:PHE96 4.1 53.0 1.0 CA B:PHE6 4.1 32.9 1.0 HG3 B:PRO5 4.1 44.5 1.0 O B:PRO5 4.1 34.4 1.0 CD2 B:TYR68 4.1 40.7 1.0 H B:THR7 4.2 44.8 1.0 HA B:PHE6 4.2 39.5 1.0 HG23 B:ILE92 4.2 59.7 1.0 HB3 B:PRO5 4.2 43.9 1.0 CA B:PRO5 4.3 35.8 1.0 CZ B:PHE96 4.4 44.1 1.0 C7 B:VSX401 4.4 20.0 0.6 CG B:TYR68 4.4 37.4 1.0 CB B:THR7 4.7 38.8 1.0 HD2 B:PHE96 4.7 59.5 1.0 CD2 B:PHE96 4.7 49.6 1.0 H B:ILE69 4.7 42.6 1.0 HA B:PRO5 5.0 43.0 1.0 O B:ILE69 5.0 34.3 1.0

Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 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 P06A02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.62 CL B:VSX402 0.0 20.0 0.6 C4 B:VSX402 1.6 20.0 0.6 C5 B:VSX402 2.6 20.0 0.6 C3 B:VSX402 2.6 20.0 0.6 HA B:TYR105 3.2 36.8 1.0 HG21 B:ILE17 3.2 48.0 1.0 HG22 B:ILE17 3.6 48.0 1.0 HD3 B:PRO106 3.6 54.7 1.0 HG23 B:ILE33 3.7 40.7 1.0 HB2 B:TYR20 3.7 43.4 1.0 HB3 B:TYR20 3.7 43.4 1.0 CG2 B:ILE17 3.7 40.0 1.0 HG23 B:ILE17 3.8 48.0 1.0 HG23 B:VAL103 3.8 44.0 1.0 C6 B:VSX402 3.8 20.0 0.6 C2 B:VSX402 3.8 20.0 0.6 HG21 B:VAL103 4.0 44.0 1.0 CA B:TYR105 4.0 30.7 1.0 HE2 B:PHE22 4.1 40.3 1.0 HG21 B:ILE33 4.1 40.7 1.0 CB B:TYR20 4.1 36.2 1.0 O B:SER104 4.2 37.7 1.0 HD2 B:PRO106 4.2 54.7 1.0 N B:TYR105 4.2 33.6 1.0 HB B:VAL103 4.3 41.6 1.0 HD2 B:PHE22 4.3 42.4 1.0 CD B:PRO106 4.3 45.6 1.0 CG2 B:VAL103 4.3 36.6 1.0 HD2 B:TYR20 4.3 51.6 1.0 C B:SER104 4.4 33.5 1.0 C7 B:VSX402 4.4 20.0 0.6 CG2 B:ILE33 4.4 33.9 1.0 HD2 B:TYR105 4.4 36.2 1.0 CE2 B:PHE22 4.5 33.6 1.0 CG B:TYR20 4.5 38.8 1.0 H B:TYR105 4.5 40.4 1.0 CD2 B:TYR20 4.6 43.0 1.0 CD2 B:PHE22 4.6 35.3 1.0 HB2 B:TYR105 4.6 43.9 1.0 HD13 B:ILE33 4.8 41.2 1.0 CB B:TYR105 4.8 36.6 1.0 HG12 B:ILE33 4.8 40.6 1.0 HG22 B:ILE33 4.9 40.7 1.0 CD2 B:TYR105 4.9 30.2 1.0 CB B:VAL103 4.9 34.7 1.0 N B:VSX402 5.0 20.0 0.6

Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 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 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06A02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:20.0 occ:0.56 CL B:VSX403 0.0 20.0 0.6 C4 B:VSX403 1.7 20.0 0.6 C5 B:VSX403 2.6 20.0 0.6 C3 B:VSX403 2.6 20.0 0.6 HA2 B:GLY235 2.8 47.0 1.0 HB2 B:SER240 3.0 42.4 1.0 HD21 B:LEU283 3.2 71.0 1.0 HA B:TYR237 3.2 42.3 1.0 HD22 B:LEU283 3.3 71.0 1.0 HD23 B:LEU283 3.4 71.0 1.0 HB1 B:ALA231 3.4 37.0 1.0 HA B:ALA231 3.4 39.5 1.0 C B:GLY235 3.4 38.6 1.0 CD2 B:LEU283 3.4 59.2 1.0 O B:ASN236 3.5 35.5 1.0 CA B:GLY235 3.5 39.2 1.0 O B:ALA231 3.5 36.5 1.0 N B:ASN236 3.6 34.1 1.0 C B:ASN236 3.6 42.5 1.0 H B:ASN236 3.8 40.9 1.0 C6 B:VSX403 3.9 20.0 0.6 C2 B:VSX403 3.9 20.0 0.6 CB B:SER240 3.9 35.3 1.0 O B:GLY235 3.9 39.6 1.0 N B:TYR237 3.9 34.1 1.0 CA B:TYR237 4.0 35.3 1.0 CA B:ALA231 4.0 32.9 1.0 HB3 B:SER240 4.1 42.4 1.0 HA3 B:GLY235 4.1 47.0 1.0 CB B:ALA231 4.1 30.8 1.0 HG B:SER240 4.1 46.2 1.0 C B:ALA231 4.2 34.9 1.0 H B:SER240 4.2 39.7 1.0 CA B:ASN236 4.3 34.6 1.0 OG B:SER240 4.4 38.5 1.0 H B:TYR237 4.4 40.9 1.0 C7 B:VSX403 4.4 20.0 0.6 HB2 B:ALA231 4.4 37.0 1.0 HD1 B:TYR237 4.5 64.7 1.0 N B:GLY235 4.5 36.9 1.0 H B:GLY235 4.6 44.3 1.0 HA B:LEU283 4.7 59.5 1.0 HB2 B:TYR237 4.9 48.1 1.0 C B:TYR237 4.9 31.4 1.0 HB3 B:ALA231 4.9 37.0 1.0 HA B:ASN236 4.9 41.5 1.0 O B:HOH565 4.9 30.0 1.0 CG B:LEU283 4.9 60.1 1.0 O B:TYR237 5.0 33.6 1.0 CA B:SER240 5.0 34.6 1.0 N B:SER240 5.0 33.1 1.0 N B:VSX403 5.0 20.0 0.6

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