Fluorine in PDB 7fju: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03H10 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03H10 From the F2X-Universal Library, PDB code: 7fju 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)	44.43 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.571, 81.725, 93.587, 90, 108.28, 90
R / Rfree (%)	19.7 / 24

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03H10 From the F2X-Universal Library (pdb code 7fju). 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 P03H10 From the F2X-Universal Library, PDB code: 7fju:
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 P03H10 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 P03H10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.36 F A:W1N2101 0.0 20.0 0.4 C3 A:W1N2101 1.3 20.0 0.4 C2 A:W1N2101 2.3 20.0 0.4 C4 A:W1N2101 2.4 20.0 0.4 C6 A:W1N2101 2.9 20.0 0.4 HB2 A:ASN1990 3.1 40.0 1.0 HD2 A:HIS1888 3.1 71.9 1.0 C8 A:W1N2101 3.1 20.0 0.4 N A:ASN1990 3.2 29.7 1.0 HA A:ASN1990 3.3 36.6 1.0 C A:PHE1989 3.3 32.7 1.0 O A:PHE1989 3.4 33.6 1.0 HA A:HIS1888 3.5 35.0 1.0 C1 A:W1N2101 3.5 20.0 0.4 CA A:ASN1990 3.6 30.4 1.0 H A:ASN1990 3.6 35.7 1.0 C5 A:W1N2101 3.6 20.0 0.4 CD2 A:HIS1888 3.6 59.9 1.0 C7 A:W1N2101 3.6 20.0 0.4 CB A:ASN1990 3.8 33.3 1.0 HB3 A:LEU1988 4.0 50.9 1.0 H A:LEU1889 4.0 35.0 1.0 C A:W1N2101 4.0 20.0 0.4 CA A:PHE1989 4.1 29.9 1.0 N A:PHE1989 4.1 32.2 1.0 HA A:PHE1989 4.1 36.0 1.0 H A:PHE1989 4.2 38.7 1.0 NE2 A:HIS1888 4.2 56.9 1.0 HE2 A:HIS1888 4.3 68.3 1.0 CG A:HIS1888 4.3 50.5 1.0 HB3 A:ASN1990 4.4 40.0 1.0 C9 A:W1N2101 4.4 20.0 0.4 CA A:HIS1888 4.5 29.1 1.0 O A:W1N2101 4.5 20.0 0.4 C A:LEU1988 4.5 43.4 1.0 CG A:ASN1990 4.7 34.5 1.0 N A:W1N2101 4.7 20.0 0.4 N A:LEU1889 4.8 29.1 1.0 HB3 A:HIS1888 4.8 38.1 1.0 HD22 A:ASN1990 4.8 54.5 1.0 CB A:HIS1888 4.8 31.7 1.0 CB A:LEU1988 4.8 42.4 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03H10 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 P03H10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.30 F B:W1N401 0.0 20.0 0.3 C3 B:W1N401 1.3 20.0 0.3 C4 B:W1N401 2.3 20.0 0.3 HG2 B:GLU83 2.3 53.7 1.0 C2 B:W1N401 2.3 20.0 0.3 HD1 B:PHE89 2.4 52.6 1.0 HA B:PHE89 2.6 51.1 1.0 C6 B:W1N401 2.6 20.0 0.3 HB2 B:PHE89 2.9 53.6 1.0 HB2 B:GLU83 3.1 54.8 1.0 CD1 B:PHE89 3.2 43.8 1.0 CG B:GLU83 3.2 44.7 1.0 CA B:PHE89 3.4 42.6 1.0 HD12 B:ILE92 3.4 72.1 1.0 CB B:PHE89 3.4 44.6 1.0 CB B:GLU83 3.5 45.6 1.0 C5 B:W1N401 3.5 20.0 0.3 C1 B:W1N401 3.6 20.0 0.3 HB3 B:GLU83 3.6 54.8 1.0 CG B:PHE89 3.7 47.8 1.0 C7 B:W1N401 3.8 20.0 0.3 HG3 B:GLU83 3.8 53.7 1.0 OE1 B:GLU83 3.9 48.3 1.0 CD B:GLU83 4.0 48.9 1.0 N B:PHE89 4.0 52.2 1.0 C B:W1N401 4.0 20.0 0.3 HG2 B:LYS88 4.2 68.4 1.0 HD13 B:ILE92 4.2 72.1 1.0 CD1 B:ILE92 4.2 60.0 1.0 HB B:ILE92 4.2 62.2 1.0 CE1 B:PHE89 4.2 32.2 1.0 HB3 B:PHE89 4.3 53.6 1.0 HE1 B:PHE89 4.3 38.7 1.0 H B:PHE89 4.4 62.7 1.0 C B:PHE89 4.6 45.7 1.0 HG21 B:ILE92 4.6 69.6 1.0 C B:LYS88 4.7 57.8 1.0 C8 B:W1N401 4.7 20.0 0.3 O B:PHE89 4.7 43.9 1.0 HD11 B:ILE92 4.8 72.1 1.0 CD1 B:TYR68 4.8 33.9 1.0 HD1 B:TYR68 4.9 40.7 1.0 CE1 B:TYR68 4.9 46.6 1.0 O B:LYS88 4.9 54.8 1.0 N B:W1N401 5.0 20.0 0.3 CD2 B:PHE89 5.0 44.6 1.0 CB B:ILE92 5.0 51.8 1.0 HB3 B:TYR68 5.0 38.5 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