Fluorine in PDB 7fke: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library, PDB code: 7fke 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)	44.70 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.562, 81.991, 93.571, 90, 108.25, 90
R / Rfree (%)	20.7 / 23.6

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library (pdb code 7fke). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library, PDB code: 7fke:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.32 F B:WAH401 0.0 20.0 0.3 C6 B:WAH401 1.3 20.0 0.3 HE2 B:PHE96 2.2 52.8 1.0 C5 B:WAH401 2.3 20.0 0.3 HB2 B:PRO5 2.3 41.0 1.0 C7 B:WAH401 2.3 20.0 0.3 HG22 B:ILE92 2.9 74.9 1.0 HG2 B:PRO5 3.0 44.2 1.0 CB B:PRO5 3.2 34.2 1.0 CE2 B:PHE96 3.2 44.0 1.0 CG B:PRO5 3.5 36.8 1.0 C4 B:WAH401 3.5 20.0 0.3 C8 B:WAH401 3.5 20.0 0.3 C B:PRO5 3.6 30.3 1.0 HB2 B:TYR68 3.7 42.6 1.0 HZ B:PHE96 3.7 57.8 1.0 CG2 B:ILE92 3.8 62.4 1.0 O B:PHE6 3.8 36.5 1.0 N B:PHE6 3.8 32.0 1.0 CA B:PRO5 3.8 32.9 1.0 HG3 B:PRO5 3.8 44.2 1.0 HG21 B:ILE92 3.8 74.9 1.0 H B:PHE6 3.8 38.4 1.0 CZ B:PHE96 3.9 48.1 1.0 C B:PHE6 3.9 39.6 1.0 HB3 B:PRO5 3.9 41.0 1.0 HA B:THR7 3.9 43.2 1.0 C3 B:WAH401 4.0 20.0 0.3 O B:PRO5 4.1 32.8 1.0 HD2 B:PHE96 4.1 68.6 1.0 CD2 B:PHE96 4.1 57.2 1.0 N B:THR7 4.2 39.2 1.0 HD2 B:TYR68 4.2 45.5 1.0 HG23 B:ILE92 4.3 74.9 1.0 HG1 B:THR7 4.3 47.1 1.0 HB3 B:TYR68 4.4 42.6 1.0 HA B:PRO5 4.4 39.5 1.0 CA B:PHE6 4.4 35.5 1.0 CB B:TYR68 4.4 35.5 1.0 HB B:ILE92 4.4 61.9 1.0 H B:THR7 4.5 47.1 1.0 HA B:PHE6 4.5 42.6 1.0 CA B:THR7 4.6 36.0 1.0 HG23 B:VAL93 4.7 54.8 1.0 CD2 B:TYR68 4.7 37.9 1.0 CB B:ILE92 4.7 51.5 1.0 CD B:PRO5 4.8 34.1 1.0 CG B:TYR68 4.9 32.4 1.0 OG1 B:THR7 4.9 39.3 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:20.0 occ:0.32 F B:WAH402 0.0 20.0 0.3 C6 B:WAH402 1.3 20.0 0.3 C7 B:WAH402 2.3 20.0 0.3 C5 B:WAH402 2.3 20.0 0.3 HA B:VAL121 2.7 41.4 1.0 HG13 B:VAL121 2.9 40.4 1.0 H B:GLN122 3.0 47.1 1.0 HG13 B:ILE126 3.0 44.3 1.0 HG12 B:ILE126 3.1 44.3 1.0 HB2 B:PHE226 3.3 37.0 1.0 HG22 B:VAL121 3.5 35.5 1.0 CG1 B:ILE126 3.5 36.9 1.0 C8 B:WAH402 3.5 20.0 0.3 CA B:VAL121 3.5 34.5 1.0 C4 B:WAH402 3.6 20.0 0.3 N B:GLN122 3.7 39.3 1.0 HB2 B:LYS125 3.7 52.2 1.0 HA B:ILE126 3.7 44.2 1.0 CG1 B:VAL121 3.8 33.6 1.0 HB3 B:LYS125 3.9 52.2 1.0 CB B:VAL121 4.0 33.1 1.0 H B:ILE126 4.0 45.0 1.0 C3 B:WAH402 4.0 20.0 0.3 O B:GLN122 4.1 37.8 1.0 N B:ILE126 4.1 37.5 1.0 CB B:PHE226 4.1 30.8 1.0 C B:VAL121 4.1 35.4 1.0 O B:GLY222 4.1 28.9 1.0 HG12 B:VAL121 4.2 40.4 1.0 O B:PHE120 4.2 32.8 1.0 CG2 B:VAL121 4.2 29.6 1.0 CA B:ILE126 4.3 36.9 1.0 CB B:LYS125 4.3 43.5 1.0 HD11 B:ILE126 4.3 38.8 1.0 CG B:PHE226 4.3 32.1 1.0 HB3 B:PHE226 4.4 37.0 1.0 HA3 B:GLY222 4.4 40.0 1.0 HG11 B:VAL121 4.4 40.4 1.0 C B:LYS125 4.5 37.8 1.0 C B:GLY222 4.5 30.3 1.0 CB B:ILE126 4.5 35.8 1.0 CD1 B:ILE126 4.5 32.3 1.0 N B:VAL121 4.6 31.5 1.0 CD2 B:PHE226 4.6 34.7 1.0 HD2 B:PHE226 4.6 41.6 1.0 HG2 B:GLN122 4.7 59.3 1.0 HG21 B:VAL121 4.7 35.5 1.0 HA B:GLU223 4.8 39.5 1.0 C B:PHE120 4.8 32.7 1.0 CA B:GLY222 4.8 33.3 1.0 HA2 B:GLY222 4.8 40.0 1.0 HG23 B:VAL121 4.8 35.5 1.0 CD1 B:PHE226 4.9 29.9 1.0 CA B:GLN122 4.9 44.1 1.0 HD2 B:LYS125 4.9 67.2 1.0 C B:GLN122 4.9 37.7 1.0 CA B:LYS125 4.9 42.5 1.0 HB B:VAL121 5.0 39.7 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