Chlorine in PDB 7fkt: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 From the F2X-Universal Library, PDB code: 7fkt 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)	44.45 / 1.44
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.268, 81.781, 93.782, 90, 108.57, 90
R / Rfree (%)	21 / 24.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 From the F2X-Universal Library (pdb code 7fkt). 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 P04F02 From the F2X-Universal Library, PDB code: 7fkt:
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 P04F02 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 P04F02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.46 CL A:VBI2101 0.0 20.0 0.5 C7 A:VBI2101 1.7 20.0 0.5 C6 A:VBI2101 2.6 20.0 0.5 C8 A:VBI2101 2.7 20.0 0.5 HE2 A:PHE1890 3.1 42.5 1.0 HZ A:PHE1890 3.3 44.1 1.0 CE2 A:PHE1890 3.6 35.5 1.0 CZ A:PHE1890 3.7 36.8 1.0 HD13 A:LEU1988 3.8 59.7 1.0 C5 A:VBI2101 3.9 20.0 0.5 C3 A:VBI2101 4.0 20.0 0.5 HD22 A:LEU1988 4.3 44.8 1.0 C4 A:VBI2101 4.4 20.0 0.5 ND1 A:HIS1888 4.6 50.4 1.0 HB3 A:HIS1888 4.7 33.9 1.0 CD2 A:PHE1890 4.7 31.9 1.0 CD1 A:LEU1988 4.8 49.8 1.0 CE1 A:HIS1888 4.8 49.0 1.0 CE1 A:PHE1890 4.9 31.0 1.0 HE1 A:HIS1888 4.9 58.7 1.0 CG A:HIS1888 4.9 29.6 1.0 HD11 A:LEU1988 4.9 59.7 1.0 HD21 A:LEU1988 5.0 44.8 1.0

Chlorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 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 P04F02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.50 CL B:VBI401 0.0 20.0 0.5 C7 B:VBI401 1.7 20.0 0.5 C6 B:VBI401 2.5 20.0 0.5 C8 B:VBI401 2.7 20.0 0.5 HB2 B:PRO5 2.8 43.5 1.0 HE2 B:PHE96 3.0 48.5 1.0 HB2 B:TYR68 3.2 41.1 1.0 HG21 B:ILE92 3.3 61.0 1.0 HG2 B:PRO5 3.4 43.6 1.0 C B:PHE6 3.7 38.9 1.0 HA B:THR7 3.7 47.0 1.0 CB B:PRO5 3.7 36.3 1.0 O B:PHE6 3.7 37.7 1.0 C5 B:VBI401 3.8 20.0 0.5 CE2 B:PHE96 3.9 40.4 1.0 N B:PHE6 3.9 33.9 1.0 H B:PHE6 3.9 40.6 1.0 C3 B:VBI401 4.0 20.0 0.5 HD2 B:TYR68 4.0 41.3 1.0 CB B:TYR68 4.0 34.3 1.0 C B:PRO5 4.0 34.4 1.0 CG B:PRO5 4.0 36.4 1.0 N B:THR7 4.0 38.1 1.0 HB3 B:TYR68 4.1 41.1 1.0 CG2 B:ILE92 4.1 50.9 1.0 HZ B:PHE96 4.2 56.5 1.0 HG23 B:ILE92 4.2 61.0 1.0 HG22 B:ILE92 4.2 61.0 1.0 CA B:PHE6 4.3 32.2 1.0 O B:PRO5 4.3 34.6 1.0 CD2 B:TYR68 4.3 34.4 1.0 HB3 B:PRO5 4.3 43.5 1.0 C4 B:VBI401 4.4 20.0 0.5 CA B:THR7 4.4 39.2 1.0 HA B:PHE6 4.4 38.6 1.0 CG B:TYR68 4.4 34.0 1.0 H B:THR7 4.4 45.7 1.0 HG3 B:PRO5 4.4 43.6 1.0 CZ B:PHE96 4.5 47.1 1.0 CA B:PRO5 4.5 33.4 1.0 HG1 B:THR7 4.5 48.2 1.0 HD2 B:PHE96 4.9 59.3 1.0 CD2 B:PHE96 4.9 49.5 1.0 O B:HOH501 4.9 30.0 1.0 H B:ILE69 5.0 37.3 1.0

Chlorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 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 P04F02 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.48 CL B:VBI402 0.0 20.0 0.5 C7 B:VBI402 1.7 20.0 0.5 C6 B:VBI402 2.6 20.0 0.5 HD3 B:PRO106 2.7 56.4 1.0 C8 B:VBI402 2.7 20.0 0.5 HD2 B:PHE22 3.1 43.3 1.0 HG21 B:ILE17 3.4 44.1 1.0 HB3 B:TYR20 3.6 44.5 1.0 HG3 B:PRO106 3.6 58.1 1.0 CD B:PRO106 3.6 47.0 1.0 HB2 B:TYR20 3.6 44.5 1.0 CD2 B:PHE22 3.7 36.1 1.0 HE2 B:PHE22 3.7 47.5 1.0 HG22 B:ILE17 3.7 44.1 1.0 C5 B:VBI402 3.9 20.0 0.5 HD2 B:PRO106 3.9 56.4 1.0 CG2 B:ILE17 3.9 36.8 1.0 C3 B:VBI402 4.0 20.0 0.5 CE2 B:PHE22 4.0 39.6 1.0 CB B:TYR20 4.0 37.1 1.0 HA B:TYR105 4.0 41.7 1.0 HG23 B:ILE17 4.1 44.1 1.0 CG B:PRO106 4.1 48.5 1.0 HG23 B:VAL103 4.3 50.8 1.0 HB3 B:PRO106 4.3 56.9 1.0 HB3 B:PHE22 4.4 48.1 1.0 C4 B:VBI402 4.4 20.0 0.5 HB B:VAL103 4.5 50.7 1.0 O B:SER104 4.6 40.2 1.0 CG B:TYR20 4.6 34.7 1.0 N B:PRO106 4.7 40.5 1.0 CG B:PHE22 4.7 37.6 1.0 HD2 B:TYR20 4.7 44.0 1.0 CB B:PRO106 4.7 47.5 1.0 HG2 B:PRO106 4.9 58.1 1.0 CD2 B:TYR20 4.9 36.7 1.0 CA B:TYR105 4.9 34.8 1.0

Chlorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04F02 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 P04F02 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:VBI403 0.0 20.0 0.6 C7 B:VBI403 1.7 20.0 0.6 C8 B:VBI403 2.6 20.0 0.6 C6 B:VBI403 2.7 20.0 0.6 HA2 B:GLY235 2.8 41.6 1.0 HB2 B:SER240 3.0 37.9 1.0 HA B:TYR237 3.2 39.6 1.0 HB1 B:ALA231 3.3 35.0 1.0 C B:GLY235 3.4 38.9 1.0 HA B:ALA231 3.5 35.5 1.0 O B:ASN236 3.5 31.3 1.0 HD23 B:LEU283 3.5 57.6 1.0 CA B:GLY235 3.6 34.7 1.0 N B:ASN236 3.6 32.8 1.0 C B:ASN236 3.6 35.5 1.0 O B:ALA231 3.7 34.9 1.0 H B:ASN236 3.8 39.3 1.0 C3 B:VBI403 3.9 20.0 0.6 HD21 B:LEU283 3.9 57.6 1.0 O B:GLY235 3.9 36.3 1.0 N B:TYR237 3.9 33.2 1.0 CB B:SER240 3.9 31.6 1.0 C5 B:VBI403 3.9 20.0 0.6 HB3 B:SER240 4.0 37.9 1.0 CA B:TYR237 4.0 33.0 1.0 CA B:ALA231 4.0 29.6 1.0 CB B:ALA231 4.0 29.1 1.0 CD2 B:LEU283 4.1 48.0 1.0 HA3 B:GLY235 4.1 41.6 1.0 C B:ALA231 4.2 35.1 1.0 HG B:SER240 4.2 44.1 1.0 H B:TYR237 4.3 39.8 1.0 H B:SER240 4.3 37.0 1.0 CA B:ASN236 4.3 33.0 1.0 HD1 B:TYR237 4.3 52.0 1.0 HB2 B:ALA231 4.3 35.0 1.0 HD22 B:LEU283 4.3 57.6 1.0 C4 B:VBI403 4.4 20.0 0.6 OG B:SER240 4.6 36.8 1.0 N B:GLY235 4.6 32.2 1.0 H B:GLY235 4.6 38.7 1.0 HB2 B:TYR237 4.9 41.7 1.0 HB3 B:ALA231 4.9 35.0 1.0 N1 B:VBI403 4.9 20.0 0.6 HA B:ASN236 4.9 39.6 1.0 HA B:LEU283 4.9 50.0 1.0 C B:TYR237 5.0 29.6 1.0 CA B:SER240 5.0 30.9 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