Chlorine in PDB 7fng: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 From the F2X-Universal Library, PDB code: 7fng 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)	42.40 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.327, 82.026, 93.8, 90, 108.32, 90
R / Rfree (%)	22.5 / 26.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 From the F2X-Universal Library (pdb code 7fng). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 From the F2X-Universal Library, PDB code: 7fng:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 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 P07B12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.80 CL3 B:LAZ401 0.0 20.0 0.8 C3 B:LAZ401 1.6 20.0 0.8 C4 B:LAZ401 2.6 20.0 0.8 HG21 B:ILE92 2.7 81.2 1.0 HG2 B:PRO5 2.7 60.2 1.0 C2 B:LAZ401 2.7 20.0 0.8 HB3 B:TYR68 3.2 49.4 1.0 HD12 B:ILE92 3.2 91.3 1.0 HB2 B:PRO5 3.3 56.5 1.0 HB2 B:TYR68 3.4 49.4 1.0 CG B:PRO5 3.5 50.2 1.0 CG2 B:ILE92 3.5 67.6 1.0 HG3 B:PRO5 3.5 60.2 1.0 HG22 B:ILE92 3.6 81.2 1.0 CB B:TYR68 3.6 41.1 1.0 C5 B:LAZ401 3.9 20.0 0.8 HD1 B:PHE89 3.9 61.9 1.0 CG B:TYR68 3.9 46.8 1.0 CB B:PRO5 3.9 47.1 1.0 HE2 B:PHE96 4.0 61.0 1.0 HB B:ILE92 4.0 75.1 1.0 HE1 B:PHE89 4.0 58.5 1.0 C1 B:LAZ401 4.0 20.0 0.8 CD1 B:ILE92 4.1 76.0 1.0 HG23 B:ILE92 4.2 81.2 1.0 CD2 B:TYR68 4.2 44.3 1.0 HD2 B:TYR68 4.3 53.2 1.0 CB B:ILE92 4.3 62.5 1.0 CD1 B:PHE89 4.4 51.5 1.0 HD13 B:ILE92 4.4 91.3 1.0 CD1 B:TYR68 4.4 44.8 1.0 CE1 B:PHE89 4.4 48.7 1.0 HB3 B:PRO5 4.4 56.5 1.0 C6 B:LAZ401 4.5 20.0 0.8 HD1 B:TYR68 4.6 53.8 1.0 HG1 B:THR7 4.6 60.5 1.0 HA B:PHE89 4.7 66.5 1.0 CG1 B:ILE92 4.7 65.0 1.0 CD B:PRO5 4.8 43.2 1.0 HD2 B:PRO5 4.8 51.9 1.0 HD11 B:ILE92 4.8 91.3 1.0 CE2 B:PHE96 4.8 50.8 1.0 HG13 B:ILE92 4.9 78.1 1.0 O B:PRO5 5.0 42.6 1.0 C B:PRO5 5.0 39.2 1.0 CE2 B:TYR68 5.0 50.4 1.0

Chlorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 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 P07B12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.50 CL3 B:LAZ402 0.0 20.0 0.5 C3 B:LAZ402 1.7 20.0 0.5 C2 B:LAZ402 2.5 20.0 0.5 C4 B:LAZ402 2.7 20.0 0.5 HG23 B:VAL103 2.9 53.2 1.0 HA B:TYR105 3.1 53.0 1.0 HG21 B:ILE17 3.2 56.9 1.0 HG23 B:ILE33 3.2 46.3 1.0 O B:SER104 3.5 46.2 1.0 HD3 B:PRO106 3.6 68.5 1.0 CG2 B:VAL103 3.7 44.3 1.0 HE2 B:PHE22 3.7 53.6 1.0 HG21 B:VAL103 3.7 53.2 1.0 C B:SER104 3.7 41.6 1.0 C1 B:LAZ402 3.8 20.0 0.5 HG23 B:ILE17 3.8 56.9 1.0 HG21 B:ILE33 3.9 46.3 1.0 CA B:TYR105 3.9 44.1 1.0 N B:TYR105 3.9 45.2 1.0 CG2 B:ILE17 3.9 47.4 1.0 C5 B:LAZ402 4.0 20.0 0.5 CG2 B:ILE33 4.0 38.5 1.0 HB B:VAL103 4.0 54.7 1.0 CE2 B:PHE22 4.1 44.7 1.0 HD13 B:ILE33 4.1 54.6 1.0 HD2 B:PHE22 4.1 60.0 1.0 HD2 B:PRO106 4.3 68.5 1.0 CD2 B:PHE22 4.3 50.0 1.0 CD B:PRO106 4.4 57.0 1.0 C6 B:LAZ402 4.4 20.0 0.5 HG22 B:VAL103 4.4 53.2 1.0 N B:SER104 4.4 44.2 1.0 CB B:VAL103 4.4 45.6 1.0 HG12 B:ILE17 4.5 60.3 1.0 H B:SER104 4.5 53.1 1.0 HG12 B:ILE33 4.5 52.8 1.0 HG22 B:ILE17 4.5 56.9 1.0 HG22 B:ILE33 4.6 46.3 1.0 H B:TYR105 4.6 54.3 1.0 C B:VAL103 4.6 47.3 1.0 CA B:SER104 4.7 41.5 1.0 HB2 B:TYR105 4.7 46.1 1.0 O B:VAL103 4.9 45.7 1.0 CB B:TYR105 4.9 38.4 1.0 C B:TYR105 4.9 45.0 1.0 CD1 B:ILE33 4.9 45.5 1.0 CZ B:PHE22 4.9 50.1 1.0 N B:PRO106 4.9 50.7 1.0 CB B:ILE17 5.0 41.6 1.0 CG1 B:ILE33 5.0 44.0 1.0

Chlorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 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 P07B12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:20.0 occ:0.64 CL3 B:LAZ403 0.0 20.0 0.6 C3 B:LAZ403 1.7 20.0 0.6 C2 B:LAZ403 2.6 20.0 0.6 C4 B:LAZ403 2.6 20.0 0.6 HA2 B:GLY235 2.9 58.5 1.0 HB2 B:SER240 3.0 53.4 1.0 HB1 B:ALA231 3.3 47.8 1.0 HA B:TYR237 3.4 54.7 1.0 HD23 B:LEU283 3.5 76.0 1.0 HA B:ALA231 3.5 46.2 1.0 O B:ASN236 3.5 39.0 1.0 O B:ALA231 3.5 47.5 1.0 C B:GLY235 3.6 50.5 1.0 CA B:GLY235 3.7 48.7 1.0 N B:ASN236 3.8 46.1 1.0 C B:ASN236 3.8 59.9 1.0 H B:ASN236 3.8 55.4 1.0 CB B:SER240 3.8 44.5 1.0 C1 B:LAZ403 3.9 20.0 0.6 C5 B:LAZ403 3.9 20.0 0.6 HG B:SER240 3.9 59.9 1.0 HB3 B:SER240 3.9 53.4 1.0 HD21 B:LEU283 3.9 76.0 1.0 CA B:ALA231 4.0 38.5 1.0 O B:GLY235 4.0 45.5 1.0 N B:TYR237 4.1 41.4 1.0 CB B:ALA231 4.1 39.8 1.0 C B:ALA231 4.1 42.8 1.0 CD2 B:LEU283 4.2 63.3 1.0 CA B:TYR237 4.2 45.6 1.0 OG B:SER240 4.3 49.9 1.0 H B:SER240 4.3 47.2 1.0 HA3 B:GLY235 4.3 58.5 1.0 C6 B:LAZ403 4.4 20.0 0.6 H B:TYR237 4.4 49.7 1.0 HB2 B:ALA231 4.4 47.8 1.0 HD1 B:TYR237 4.5 73.8 1.0 CA B:ASN236 4.5 50.1 1.0 H B:GLY235 4.5 51.0 1.0 HD22 B:LEU283 4.6 76.0 1.0 N B:GLY235 4.7 42.5 1.0 HA B:LEU283 4.8 73.8 1.0 HB2 B:TYR237 4.8 57.7 1.0 HB3 B:ALA231 4.8 47.8 1.0 CA B:SER240 5.0 37.6 1.0

Chlorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 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 4 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07B12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:20.0 occ:0.58 CL3 B:LAZ404 0.0 20.0 0.6 C3 B:LAZ404 1.7 20.0 0.6 C2 B:LAZ404 2.6 20.0 0.6 C4 B:LAZ404 2.6 20.0 0.6 HA B:VAL121 2.7 57.7 1.0 HB2 B:PHE226 3.0 43.6 1.0 HG13 B:VAL121 3.0 54.5 1.0 H B:GLN122 3.1 55.7 0.4 H B:GLN122 3.1 55.5 0.6 HG12 B:ILE126 3.4 65.0 1.0 O B:GLY222 3.6 36.6 1.0 HG22 B:VAL121 3.6 43.9 1.0 CA B:VAL121 3.7 48.1 1.0 C1 B:LAZ404 3.8 20.0 0.6 C B:GLY222 3.8 41.9 1.0 CB B:PHE226 3.8 36.3 1.0 HB2 B:LYS125 3.8 58.5 1.0 C5 B:LAZ404 3.9 20.0 0.6 HG13 B:ILE126 3.9 65.0 1.0 N B:GLN122 3.9 46.3 0.6 N B:GLN122 3.9 46.4 0.4 CG1 B:VAL121 3.9 45.4 1.0 HB3 B:LYS125 3.9 58.5 1.0 HA3 B:GLY222 3.9 55.9 1.0 HA B:GLU223 3.9 52.0 1.0 HB3 B:PHE226 4.0 43.6 1.0 CG1 B:ILE126 4.1 54.1 1.0 O B:PHE120 4.1 47.1 1.0 CB B:VAL121 4.1 45.2 1.0 CG B:PHE226 4.2 39.5 1.0 HA B:ILE126 4.2 60.1 1.0 C B:VAL121 4.3 45.9 1.0 CA B:GLY222 4.3 46.6 1.0 C6 B:LAZ404 4.3 20.0 0.6 CG2 B:VAL121 4.3 36.6 1.0 N B:GLU223 4.4 41.7 1.0 CB B:LYS125 4.4 48.8 1.0 HG12 B:VAL121 4.4 54.5 1.0 HA2 B:GLY222 4.5 55.9 1.0 HG11 B:VAL121 4.5 54.5 1.0 H B:ILE126 4.5 56.8 1.0 O B:GLN122 4.5 49.1 0.4 O B:GLN122 4.5 48.3 0.6 N B:ILE126 4.6 47.3 1.0 CD2 B:PHE226 4.6 39.6 1.0 HD2 B:PHE226 4.6 47.5 1.0 CA B:GLU223 4.7 43.3 1.0 N B:VAL121 4.7 41.0 1.0 HD11 B:ILE126 4.7 54.3 1.0 CD1 B:PHE226 4.8 41.4 1.0 CA B:ILE126 4.8 50.1 1.0 C B:PHE120 4.8 44.8 1.0 HG3 B:GLN122 4.8 79.7 0.6 H B:PHE226 4.8 44.0 1.0 C B:LYS125 4.8 55.5 1.0 HD1 B:PHE226 4.9 49.7 1.0 HG21 B:VAL121 4.9 43.9 1.0 H B:GLU223 5.0 50.1 1.0 HG23 B:VAL121 5.0 43.9 1.0 HG2 B:GLN122 5.0 73.6 0.4

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