Fluorine in PDB 7fpg: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09F06 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09F06 From the F2X-Universal Library, PDB code: 7fpg 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)	43.14 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.557, 82.034, 93.225, 90, 107.76, 90
R / Rfree (%)	22.5 / 26.5

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09F06 From the F2X-Universal Library (pdb code 7fpg). 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 P09F06 From the F2X-Universal Library, PDB code: 7fpg:
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 P09F06 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 P09F06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.26 F1 B:VEL401 0.0 20.0 0.3 C7 B:VEL401 1.3 20.0 0.3 F B:VEL401 2.0 20.0 0.3 O1 B:VEL401 2.1 20.0 0.3 HB2 B:TYR68 2.4 57.3 1.0 HG2 B:PRO5 2.4 62.0 1.0 HB2 B:PRO5 2.6 59.1 1.0 HD2 B:TYR68 3.1 67.5 1.0 C2 B:VEL401 3.1 20.0 0.3 C B:PRO5 3.2 43.9 1.0 CG B:PRO5 3.2 51.7 1.0 CB B:TYR68 3.2 47.7 1.0 O B:PRO5 3.2 45.3 1.0 CB B:PRO5 3.2 49.3 1.0 HB3 B:TYR68 3.4 57.3 1.0 CD2 B:TYR68 3.4 56.2 1.0 CG B:TYR68 3.5 48.2 1.0 HE2 B:PHE96 3.5 70.0 1.0 N B:PHE6 3.5 44.8 1.0 HG3 B:PRO5 3.7 62.0 1.0 CA B:PRO5 3.7 44.0 1.0 C B:PHE6 3.8 46.7 1.0 HA B:PHE6 3.8 64.2 1.0 N B:THR7 3.8 51.5 1.0 H B:THR7 3.9 61.8 1.0 C1 B:VEL401 3.9 20.0 0.3 HG21 B:ILE92 3.9 79.9 1.0 H B:PHE6 4.0 53.7 1.0 CA B:PHE6 4.0 53.5 1.0 C3 B:VEL401 4.0 20.0 0.3 HB3 B:PRO5 4.1 59.1 1.0 HG22 B:ILE92 4.1 79.9 1.0 H B:ILE69 4.1 55.1 1.0 O B:PHE6 4.1 48.7 1.0 HA B:THR7 4.2 60.5 1.0 CD B:PRO5 4.2 46.7 1.0 OG1 B:THR7 4.2 49.5 1.0 HD2 B:PRO5 4.3 56.0 1.0 CE2 B:TYR68 4.3 54.7 1.0 CD1 B:TYR68 4.4 52.8 1.0 CA B:TYR68 4.4 45.0 1.0 CG2 B:ILE92 4.4 66.6 1.0 CE2 B:PHE96 4.4 58.4 1.0 N B:PRO5 4.4 45.5 1.0 HG1 B:THR7 4.5 59.3 1.0 CA B:THR7 4.5 50.4 1.0 HA B:TYR68 4.5 54.0 1.0 HA B:PRO5 4.5 52.8 1.0 O B:ILE69 4.5 43.0 1.0 HE2 B:TYR68 4.6 65.6 1.0 N B:ILE69 4.7 45.9 1.0 HE1 B:PHE89 4.7 74.9 1.0 HG23 B:ILE92 4.8 79.9 1.0 HD1 B:TYR68 4.8 63.4 1.0 C B:TYR68 4.9 42.6 1.0 HZ B:PHE96 4.9 83.1 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09F06 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 P09F06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.26 F B:VEL401 0.0 20.0 0.3 C7 B:VEL401 1.3 20.0 0.3 F1 B:VEL401 2.0 20.0 0.3 O1 B:VEL401 2.2 20.0 0.3 HA B:THR7 2.5 60.5 1.0 HE2 B:PHE96 2.6 70.0 1.0 N B:THR7 3.1 51.5 1.0 HZ B:PHE96 3.2 83.1 1.0 CA B:THR7 3.2 50.4 1.0 C2 B:VEL401 3.2 20.0 0.3 O B:PHE6 3.2 48.7 1.0 C B:PHE6 3.2 46.7 1.0 HB2 B:PRO5 3.3 59.1 1.0 C1 B:VEL401 3.3 20.0 0.3 OG1 B:THR7 3.3 49.5 1.0 CE2 B:PHE96 3.3 58.4 1.0 HG21 B:ILE92 3.3 79.9 1.0 H B:THR7 3.5 61.8 1.0 CZ B:PHE96 3.6 69.2 1.0 CB B:THR7 3.9 47.0 1.0 HG1 B:THR7 4.0 59.3 1.0 N B:PHE6 4.0 44.8 1.0 CG2 B:ILE92 4.1 66.6 1.0 HG2 B:PRO5 4.1 62.0 1.0 CA B:PHE6 4.1 53.5 1.0 H B:PHE6 4.1 53.7 1.0 HG22 B:ILE92 4.1 79.9 1.0 HG23 B:ILE92 4.2 79.9 1.0 CB B:PRO5 4.2 49.3 1.0 C B:PRO5 4.3 43.9 1.0 HD2 B:TYR68 4.3 67.5 1.0 HA B:PHE6 4.3 64.2 1.0 HB2 B:TYR68 4.3 57.3 1.0 C B:THR7 4.4 43.7 1.0 C3 B:VEL401 4.5 20.0 0.3 HG23 B:THR7 4.5 73.5 1.0 HB B:THR7 4.6 56.3 1.0 CD2 B:PHE96 4.6 68.5 1.0 O B:PRO5 4.6 45.3 1.0 CG B:PRO5 4.6 51.7 1.0 O B:THR7 4.6 53.8 1.0 HD1 B:HIS31 4.6 66.6 1.0 C B:VEL401 4.7 20.0 0.3 CD2 B:TYR68 4.7 56.2 1.0 HB3 B:PRO5 4.8 59.1 1.0 HD2 B:PHE96 4.8 82.2 1.0 CG2 B:THR7 4.8 61.3 1.0 CA B:PRO5 4.9 44.0 1.0 HG3 B:PRO5 5.0 62.0 1.0 CE1 B:PHE96 5.0 70.1 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