Chlorine in PDB 7fkq: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 From the F2X-Universal Library, PDB code: 7fkq 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)	44.18 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.866, 81.226, 93.254, 90, 108.66, 90
R / Rfree (%)	20.8 / 24.9

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 From the F2X-Universal Library (pdb code 7fkq). 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 P04E09 From the F2X-Universal Library, PDB code: 7fkq:
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 P04E09 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 P04E09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.10 CL B:VRY401 0.0 20.0 0.1 C5 B:VRY401 1.7 20.0 0.1 C3 B:VRY401 1.8 20.0 0.5 C6 B:VRY401 2.6 20.0 0.1 C4 B:VRY401 2.7 20.0 0.5 C4 B:VRY401 2.7 20.0 0.1 C2 B:VRY401 2.7 20.0 0.5 HG2 B:GLU83 2.9 68.9 1.0 C8 B:VRY401 3.0 20.0 0.5 C7 B:VRY401 3.0 20.0 0.1 C7 B:VRY401 3.1 20.0 0.5 C8 B:VRY401 3.1 20.0 0.1 N B:VRY401 3.2 20.0 0.1 N B:VRY401 3.2 20.0 0.5 HA B:PHE89 3.5 62.9 1.0 HB2 B:GLU83 3.5 58.9 1.0 HG13 B:ILE92 3.5 80.1 1.0 CG B:GLU83 3.7 57.4 1.0 HD1 B:PHE89 3.7 60.6 1.0 C5 B:VRY401 3.8 20.0 0.5 HG12 B:ILE92 3.9 80.1 1.0 OE1 B:GLU83 3.9 65.6 1.0 C1 B:VRY401 3.9 20.0 0.1 C1 B:VRY401 3.9 20.0 0.5 C3 B:VRY401 4.0 20.0 0.1 CB B:GLU83 4.0 49.0 1.0 HB3 B:LYS88 4.0 86.0 1.0 CD B:GLU83 4.1 56.8 1.0 N1 B:VRY401 4.1 20.0 0.5 N1 B:VRY401 4.1 20.0 0.1 HB3 B:GLU83 4.1 58.9 1.0 CG1 B:ILE92 4.2 66.7 1.0 N2 B:VRY401 4.2 20.0 0.1 CA B:PHE89 4.3 52.4 1.0 HG2 B:LYS88 4.3 99.2 1.0 N B:PHE89 4.3 61.7 1.0 N2 B:VRY401 4.3 20.0 0.5 C B:LYS88 4.3 75.5 1.0 O B:LYS88 4.4 84.6 1.0 C6 B:VRY401 4.4 20.0 0.5 HB2 B:PHE89 4.4 64.6 1.0 C2 B:VRY401 4.4 20.0 0.1 HG3 B:GLU83 4.4 68.9 1.0 HB B:ILE92 4.5 68.5 1.0 CD1 B:PHE89 4.5 50.5 1.0 C9 B:VRY401 4.7 20.0 0.1 C9 B:VRY401 4.7 20.0 0.5 H B:PHE89 4.7 74.1 1.0 CB B:LYS88 4.8 71.6 1.0 CB B:PHE89 4.8 53.8 1.0 HE1 B:TYR68 4.9 58.4 1.0 CB B:ILE92 4.9 57.1 1.0 O B:VRY401 4.9 20.0 0.5 CE1 B:TYR68 4.9 48.6 1.0

Chlorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 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 P04E09 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:VRY401 0.0 20.0 0.5 C5 B:VRY401 1.7 20.0 0.5 C3 B:VRY401 1.8 20.0 0.1 C4 B:VRY401 2.5 20.0 0.1 C6 B:VRY401 2.6 20.0 0.5 C4 B:VRY401 2.6 20.0 0.5 C7 B:VRY401 2.7 20.0 0.1 C7 B:VRY401 2.9 20.0 0.5 C2 B:VRY401 2.9 20.0 0.1 HG1 B:THR7 3.4 53.4 1.0 N B:VRY401 3.4 20.0 0.1 N B:VRY401 3.5 20.0 0.5 OE1 B:GLN70 3.5 53.1 1.0 HE2 B:TYR68 3.8 61.9 1.0 OG1 B:THR7 3.8 44.5 1.0 C5 B:VRY401 3.9 20.0 0.1 C1 B:VRY401 3.9 20.0 0.5 C3 B:VRY401 3.9 20.0 0.5 C8 B:VRY401 4.0 20.0 0.5 C8 B:VRY401 4.0 20.0 0.1 C1 B:VRY401 4.2 20.0 0.1 N2 B:VRY401 4.2 20.0 0.1 N2 B:VRY401 4.2 20.0 0.5 CE2 B:TYR68 4.2 51.6 1.0 OH B:TYR68 4.3 57.4 1.0 C2 B:VRY401 4.4 20.0 0.5 CZ B:TYR68 4.5 57.7 1.0 C6 B:VRY401 4.5 20.0 0.1 HE22 B:GLN70 4.6 69.1 1.0 CD B:GLN70 4.6 55.2 1.0 HG21 B:THR7 4.6 64.6 1.0 N1 B:VRY401 4.9 20.0 0.5 C9 B:VRY401 5.0 20.0 0.5 HH B:TYR68 5.0 69.0 1.0

Chlorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 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 P04E09 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:VRY402 0.0 20.0 0.5 C5 B:VRY402 1.7 20.0 0.5 C6 B:VRY402 2.6 20.0 0.5 C4 B:VRY402 2.7 20.0 0.5 C8 B:VRY402 3.0 20.0 0.5 HG11 B:VAL103 3.2 64.9 1.0 C7 B:VRY402 3.2 20.0 0.5 N B:VRY402 3.3 20.0 0.5 HB3 B:PHE22 3.4 56.5 1.0 HB2 B:PHE22 3.4 56.5 1.0 HB B:VAL103 3.5 52.5 1.0 CB B:PHE22 3.8 47.0 1.0 CG1 B:VAL103 3.8 54.1 1.0 HG12 B:VAL103 3.8 64.9 1.0 CG B:PHE22 3.9 41.2 1.0 C1 B:VRY402 3.9 20.0 0.5 C3 B:VRY402 4.0 20.0 0.5 N1 B:VRY402 4.1 20.0 0.5 CB B:VAL103 4.1 43.7 1.0 HG21 B:VAL103 4.1 59.5 1.0 CD1 B:PHE22 4.3 41.2 1.0 CD2 B:PHE22 4.4 45.1 1.0 HD1 B:PHE22 4.4 49.5 1.0 N2 B:VRY402 4.4 20.0 0.5 C2 B:VRY402 4.5 20.0 0.5 HD2 B:PHE22 4.5 54.1 1.0 CG2 B:VAL103 4.6 49.5 1.0 HG13 B:VAL103 4.7 64.9 1.0 C9 B:VRY402 4.7 20.0 0.5 HG23 B:VAL103 4.9 59.5 1.0

Chlorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E09 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 P04E09 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:20.0 occ:0.66 CL B:VRY403 0.0 20.0 0.7 C5 B:VRY403 1.7 20.0 0.7 C6 B:VRY403 2.6 20.0 0.7 C4 B:VRY403 2.7 20.0 0.7 HG2 B:GLN148 2.9 58.2 1.0 HA B:GLU149 3.1 81.0 1.0 C7 B:VRY403 3.2 20.0 0.7 HG2 B:GLU149 3.3 60.9 1.0 HD13 B:LEU241 3.3 58.5 1.0 HG3 B:GLU149 3.5 60.9 1.0 N2 B:VRY403 3.5 20.0 0.7 HB3 B:GLN148 3.6 65.1 1.0 N B:VRY403 3.6 20.0 0.7 N B:GLU149 3.7 71.2 1.0 CA B:GLU149 3.7 67.5 1.0 CG B:GLN148 3.8 48.5 1.0 C1 B:VRY403 3.8 20.0 0.7 CG B:GLU149 3.8 50.7 1.0 H B:GLU149 3.9 85.5 1.0 C B:GLN148 3.9 64.5 1.0 C3 B:VRY403 4.0 20.0 0.7 CD1 B:LEU241 4.0 48.7 1.0 HD11 B:LEU241 4.1 58.5 1.0 CB B:GLN148 4.1 54.2 1.0 O B:GLN148 4.2 55.7 1.0 HD12 B:LEU241 4.2 58.5 1.0 C2 B:VRY403 4.4 20.0 0.7 HE21 B:GLN148 4.4 58.6 1.0 CD B:GLN148 4.4 55.5 1.0 CB B:GLU149 4.4 57.6 1.0 HG3 B:GLN148 4.5 58.2 1.0 HG1 B:THR146 4.5 58.7 1.0 C9 B:VRY403 4.6 20.0 0.7 NE2 B:GLN148 4.6 48.8 1.0 C8 B:VRY403 4.7 20.0 0.7 CA B:GLN148 4.7 60.8 1.0 OG1 B:THR146 4.9 48.9 1.0 O B:VRY403 4.9 20.0 0.7 HB3 B:LEU241 5.0 46.7 1.0 HB2 B:GLN148 5.0 65.1 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